Table 2.

Best 18 Compounds Found via Virtual Screening (Dock, kcal/mol; AutoDock, kcal/mol).

Compound	HAN	HDN	AB	SSSRS	AZ	RB	AE	MW	LogP	Dock	AutoDock	Structure
M3927	3	3	6	1	8.79	7	2.76	465.18	0.763	−39.1	−10.46
M4367	4	5	12	2	6.44	12	2.75	469.54	1.553	−41.07	−10.7
M4890	7	6	6	3	6.48	14	2.77	642.75	3.42	−44.24	−11.76
M5410	6	5	12	2	6.49	11	2.77	512.56	1.464	−41.71	−11.21
M5789	7	3	6	4	6.49	7	2.77	578.7	3.615	−43.43	−10.3
M6601	1	2	6	1	9.65	4	2.71	370.13	3.39	−36.23	−9.67
M6602	3	5	6	2	8.88	5	2.8	461.11	2.565	−35.53	−7.06
T1434	7	2	6	4	6.43	9	2.74	580.67	2.83	−37.54	−12.36
T1441	6	2	6	4	6.39	9	2.72	566.69	3.75	−36.73	−11.67
T2826	7	3	6	7	6.36	4	2.71	575.71	1.83	−39.20	−11.21
T2831	7	3	6	7	6.38	3	2.72	547.65	1.17	−37.98	−12.49
T4744	4	2	24	7	6.24	3	2.66	449.53	2.66	−38.38	−12.41
T537	8	3	6	4	6.38	11	2.72	623.79	2.16	−39.57	−12.11
T5656	8	2	6	7	6.35	5	2.71	589.73	2.35	−38.03	−12.31
T6791	5	3	18	6	6.38	8	2.72	566.61	1.94	−39.28	−11.71
T8593	5	3	24	7	6.33	2	2.7	580.68	2.16	−31.64	−11.61
T3091	3	5	6	2	6.52	9	2.78	434.49	2.571	−37.51	−6.91
T5242	7	3	12	4	6.36	5	2.71	575.71	1.52	−31.78	−12.51