Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations

Table 2 Physicochemical properties and drug-likeness from the identified compounds

S.N.	Descriptors	ZINC38167083	ZINC09517223	ZINC03960761	ZINC04339983	ZINC09517238
1.	Molecular Weight (g/mol)	446.422	419.389	494.642	400.342	430.368
2.	LogP	3.317	3.397	6.202	4.379	4.387
3.	H-bond donor	4	0	2	0	0
4.	H-bond acceptor	8	7	2	7	8
5.	Topological Polar Surface Area (Å²)	131	99	31	99	109
6.	Mutagenic	No	No	No	No	No
7.	Tumorigenic	No	No	No	No	No
8.	Irritant	No	No	No	No	Yes

ISSN: 1754-1611