Table 3.

QSAR properties of control drug and proposed WNV inhibitors.

Ligand properties	AP30451	Design molecule 1	Design molecule 2	Design molecule 3	Design molecule 4
SMILES ID	CN(C)c1cccc2c(cccc12) S(= O)(= O) Nc1ccc(C)c(Cl)c1	NC(= O)c1ccc(NS(= O) (= O)c2cc(O) cc3ccc(O) cc23) c(Br)c1	NC(= O)c1ccc(NS(= O)(= O) c2cccc3c(O)cc(cc23) C(F)(F)F)cc1	NS(= O)(= O)c1cc(Br) cc(NS(= O) (= O)c2cc(S) cc3c(O)cccc23)c1	O = C([O-])c1cc(c2ccccc2c1) S(= O) (= O)Nc1cc c2CCCc2c1
Molecular weight(g/mol)	374.88	437.26	410.37	489.39	367.42
No. of H donor	1	5	4	4	2
No. of H acceptor	4	7	6	7	5
No. of Rotatable Bonds	4	4	5	4	4
cLogP	0.731	0.938	0.905	0.94	0.824
LogS	0.338	0.528	0.468	0.25	0.403
TPSA	57.79	138.1	117.87	182.12	91.85
Drug likeness	−6.39	−0.25	−4.87	−5.82	−2.78
Drug score	0.06	0.45	0.31	0.14	0.31