In silico design and pharmacokinetics investigation of some novel hepatitis C virus NS5B inhibitors: pharmacoinformatics approach

Bulletin of the National Research Centre

Table 3 The drug-likeness for molecule 1, designed molecules (1a–1c), and Sofosbuvir as reference inhibitor (R)

CID	M W (g/mol)	HA	HD	Log p	TPSA (Å²)	Lipinski #violations	Bioavailability score	Synthetic accessibility
Lipinski’s rules of 5: M W (g/mol) < 500; HA ≤ 10; HD ≤ 5; Log p ≤ 5; and TPSA (Å²) < 140
1	299.24	7	5	0.14	179.74	1	0.17	3.76
1a	297.27	8	6	− 0.35	159.51	2	0.55	4.00
1b	298.26	8	6	− 0.91	185.53	2	0.17	3.99
1c	327.25	9	6	− 0.74	196.81	2	0.11	4.04
R	529.45	11	3	3.31	167.99	2	0.17	6.02