Table 1.

A comprehensive evaluation of drug-likeness properties of top thirty-two hits against target MurB.

S. No.	Compound ID	Binding Affinity	Inhibition constant (KI)	Molecular Weight	LogP	H-Bond Acceptors	H-Bond	Drug-likeness Score
							Donors
1	CSID1438694	−11.1	6.87 nM	417.14	5.96	3	1	−0.26
2	CSID2166135	−11	8.15 nM	428.52	5.94	5	2	−0.53
3	CSID1655442	−10.9	9.94 nM	488.55	7.29	5	1	−0.33
4	CSID2154128	−10.5	19.46 nM	448.95	6.28	5	2	−0.16
5	CSID2165834	−10.2	32.80 nM	414.19	4.52	3	2	−0.17
6	CSID2156566	−10.2	33.62 nM	420.88	4.14	5	2	0.1
7	CSID2140363	−10.1	34.00 nM	397.46	5.13	4	1	0
8	CSID2156621	−10	44.61 nM	502.6	5.53	5	2	0.21
9	CSID3866834	−9.9	54.31 nM	469.79	5.7	3	2	0.66
10	CSID2158441	−9.7	68.21 nM	498.95	5.58	4	2	1.25
11	CSID2156999	−9.7	75.09 nM	386.44	3.59	5	2	−0.2
12	DB15688	−13	55.06 pM	638.37	3.53	8	3	1.3
13	DB12983	−11.8	172.62 pM	514.17	7.42	6	2	−1.06
14	DB14773	−11.5	909.21 pM	478.13	4.68	5	2	0.39
15	DB06229	−11.4	182.65 pM	420.2	4.01	5	0	1.05
16	DB12424	−11.2	153.07 pM	557.22	4.27	5	3	1.11
17	DB15396	−11.1	591.56 pM	532.22	4.64	5	1	1
18	DB15401	−11.1	5.35 nM	579.1	2.13	7	1	0.73
19	DB03461	−11	49.86 nM	743.08	−5.74	20	10	0.66
20	DB11852	−11	440.33 pM	517.11	5.97	4	0	0.08
21	DB08901	−11	19.59 pM	532.22	4.66	5	1	1.06
22	ZINC003975327	−11.9	12.34 nM	582.51	5.76	16	0	−0.99
23	ZINC254071113	−11.6	5.21 nM	775.94	6.05	12	3	0.99
24	ZINC084726167	−11.5	557.57 pM	606.74	4.73	7	0	0.17
25	ZINC008215434	−11.3	6.89 nM	785.55	−2.42	23	6	0.77
26	ZINC095539256	−11.1	4.35 nM	777.88	1.91	13	7	1.29
27	ZINC003934128	−11	711.53 pM	680.76	9.86	6	6	−0.13
28	ZINC004215770	−11	5.93 nM	653.63	1.72	13	5	0.61
29	ZINC003780340	−11	19.28 nM	504.45	5.08	8	4	−1.01
30	ZINC001893112	−10.9	18.00 nM	452.48	4.21	6	2	1.1
31	ZINC003978083	−10.9	56.90 nM	609.74	6.7	6	3	1.11
32	ZINC011616153	−9.5	159.32 nM	612.63	3.62	11	4	1.11