Table 3.

Physiochemical properties, lipophilicity, water-solubility, pharmacokinetics, drug-likeness, and bioactivity score of the top two hit drug molecules from designed library against main protease of novel coronavirus calculated using SwissADME and Molinspiration.

Properties	Screened best two molecules from designed compounds against main protease of novel coronavirus
	ZINC20601870	ZINC00793735
Log S	−5.22	−5.02
Heavy atoms	38	33
MW (g/mol)	523.51	472.49
No. of rotational bonds	8	6
No. H-bond acceptors	9	8
Num. H-bond donors	1	0
Log Po/w(iLOGP)	3.31	3.34
GPCR ligand	−0.07	−0.26
Ion channel modulator	−0.53	−0.47
Kinase inhibitor	0.09	−0.40
Nuclear receptor ligand	−0.85	−0.82
Protease inhibitor	−0.50	−0.42
Enzyme inhibitor	−0.40	−0.41
Lipinski	Yes; 1 violation: MW >500	Yes; 0 violation
Log Kp in cm/s	−7.00	−6.70
TPSA(Å2)	93.49	94.87
Bioavailability score	0.55	0.55
Synthetic accessibility	3.90	3.50
Physiochemical space for oral bioavailability