Multistaged In Silico Discovery of the Best SARS-CoV-2 Main Protease Inhibitors amongst 3009 Clinical and FDA-Approved Compounds

Table 2

Molecular descriptors of the examined compounds and GWS.

Comp	Alog p	M. Wt	HBA	HBD	Rotatable bonds	Rings	Aromatic rings	MFPSA	Minimum distance
GWS	2.17	218.3	2	1	3	2	1	0.179	0
68	2.83	259.34	2	1	4	3	1	0.143	0.388
163	2.35	275.34	3	1	4	3	1	0.17	0.456
169	3.4	313.86	3	1	5	2	1	0.088	0.733
224	2.26	220.31	2	2	5	1	1	0.157	0.484
286	4.17	250.33	3	1	6	1	1	0.154	0.666
325	2.39	233.7	3	1	4	1	0	0.261	0.732
339	1.44	246.31	2	1	3	2	1	0.182	0.21
400	1.29	232.28	3	2	2	2	1	0.293	0.664
419	2.35	275.34	3	1	4	3	1	0.17	0.456
497	2.86	285.34	3	0	3	3	1	0.132	0.634
552	2.49	207.27	2	1	1	2	0	0.186	0.594
675	3.36	282.81	2	1	2	2	1	0.1	0.532
686	3.91	269.81	2	1	2	2	1	0.074	0.63
829	1.72	289.37	4	1	5	3	1	0.167	0.683
854	2.8	263.38	3	2	4	2	1	0.144	0.526
911	3.64	276.37	3	1	4	2	1	0.149	0.515
1113	4.11	194.27	2	2	5	1	1	0.181	0.643
1186	2.94	246.3	3	1	4	2	1	0.212	0.364
2296	3.25	190.24	2	0	3	2	1	0.131	0.481
2325	2.98	246.35	2	1	2	2	1	0.114	0.362
2334	2.9	259.8	2	1	3	2	1	0.206	0.281
2340	3.04	164.24	1	1	4	1	1	0.104	0.568
2351	3.85	274.4	2	1	4	2	1	0.102	0.563
2384	2.2	245.32	2	1	4	3	1	0.154	0.311
2395	3.02	277.4	3	1	5	2	1	0.1	0.572
2553	4.39	178.27	1	1	4	1	1	0.093	0.714
2840	4.31	288.43	2	1	5	2	1	0.096	0.703
2865	1.72	289.37	4	1	5	3	1	0.167	0.683
2901	4.01	262.34	3	1	3	2	1	0.158	0.517

The bold values indicate that the number is based on the number of compounds.