Index | Binding Energy | Nflex | H-bond | Hphob | VwInt | Eintl | Dsolv | SolEl | mfScore |
---|---|---|---|---|---|---|---|---|---|
46a | − 18.5366 | 24 | − 11.104 | − 8.08547 | − 36.1333 | 32.1132 | 31.2896 | 20.0605 | − 79.3598 |
46b | − 23.6537 | 25 | − 8.29326 | − 8.19559 | − 41.113 | 21.5838 | 28.8813 | 11.0171 | − 74.6023 |
46c | − 32.2717 | 24 | − 12.8084 | − 7.5728 | − 38.9914 | 24.9066 | 29.7891 | 11.2983 | − 31.6793 |
46d | − 34.3518 | 24 | − 15.6902 | − 7.06253 | − 37.7932 | 30.4018 | 34.4839 | 11.525 | − 55.5554 |
46e | − 21.4314 | 23 | − 12.0182 | − 7.54758 | − 39.3951 | 21.8896 | 34.46 | 20.8811 | − 83.4363 |
331a | − 37.6649 | 6 | − 7.6348 | − 7.60136 | − 50.2086 | 22.022 | 32.5754 | 13.5167 | − 107.326 |
331b | − 29.1238 | 7 | − 4.39542 | − 8.6488 | − 53.1397 | 24.7549 | 33.746 | 17.3054 | − 122.159 |
331c | − 36.8913 | 7 | − 4.76964 | − 7.82109 | − 53.4324 | 17.8368 | 30.1628 | 10.6459 | − 121.819 |
331d | − 35.5207 | 8 | − 6.1511 | − 8.27298 | − 55.1179 | 24.8203 | 33.2654 | 16.596 | − 135.635 |
331e | − 35.9797 | 7 | − 8.03762 | − 6.85719 | − 51.4947 | 24.2922 | 38.5594 | 11.0983 | − 118.761 |
441a | − 26.9181 | 22 | − .41735 | − 8.07898 | − 41.5193 | 21.2575 | 27.7305 | 11.079 | − 77.2422 |
441b | − 15.799 | 23 | − 8.65041 | − 8.30234 | − 39.2935 | 23.0035 | 33.1055 | 18.6568 | − 33.448 |
441c | − 32.5423 | 22 | − 9.13326 | − 7.79642 | − 39.328 | 20.9304 | 27.5653 | 1.88249 | − 61.9512 |
441d | − 20.9648 | 21 | − -6.59808 | − 7.30528 | − 35.1109 | 16.4746 | 22.6386 | 9.32569 | − 29.6152 |
441e | − 12.513 | 22 | − 5.68332 | − 7.05838 | − 43.2093 | 29.4196 | 30.6283 | 20.656 | − 82.4897 |
741a | − 45.3297 | 24 | − 6.29661 | − 10.4884 | − 65.8965 | 32.0133 | 23.1536 | 17.8169 | − 88.4696 |
741b | − 27.896 | 25 | − 3.24516 | − 10.2221 | − 59.3859 | 26.9172 | 29.3925 | 14.4008 | − 65.8882 |
741c | − 26.3067 | 24 | − 5.62273 | − 9.48531 | − 58.4721 | 23.4983 | 31.9674 | 21.7735 | − 105.67 |
741d | − 40.1221 | 20 | − 4.72178 | − 7.82943 | − 56.6013 | 23.0709 | 24.99 | 4.43712 | − 70.7136 |
741e | − 39.96 | 20 | − 3.21161 | − 10.5506 | − 64.6257 | 29.932 | 25.3152 | 13.4448 | − 128.321 |
819a | − 31.0462 | 19 | − 8.32726 | − 8.35527 | − 54.9642 | 35.6823 | 30.142 | 25.1174 | − 95.9107 |
819b | − 27.1278 | 20 | − 4.92637 | − 9.22775 | − 52.7082 | 37.9844 | 27.9969 | 17.0136 | − 116.119 |
819c | − 25.965 | 19 | − 7.21995 | − 8.16025 | − 50.8068 | 18.7796 | 24.638 | 28.329 | − 102.438 |
819d | − 32.6312 | 20 | − 5.29234 | − 10.0566 | − 50.9015 | 38.1114 | 19.7349 | 17.5708 | − 75.6605 |
819e | − 27.3056 | 20 | − 4.84095 | − 9.80879 | − 49.769 | 35.7886 | 23.566 | 17.5885 | − 67.5418 |
847a | − 27.5722 | 22 | − 7.106 | − 7.66575 | − 50.6212 | 32.3605 | 26.9864 | 19.278 | − 88.7127 |
847b | − 41.3159 | 23 | − 16.3125 | − 7.4723 | − 45.5976 | 35.595 | 33.3591 | 17.787 | − 73.3745 |
847c | − 35.3557 | 22 | − 9.5154 | − 7.95671 | − 50.7538 | 24.0559 | 27.9374 | 16.1365 | − 123.373 |
847d | − 39.6517 | 22 | − 13.3167 | − 7.19533 | − 46.3986 | 13.4494 | 30.7941 | 13.5811 | − 90.9053 |
847e | − 28.9414 | 23 | − 11.2521 | − 8.22348 | − 47.9086 | 24.1596 | 33.8423 | 20.8528 | − 79.5009 |