Table 2.

Lipophilicity, water solubility, and physicochemical properties of initial compounds.

Ligand number	Molecular formula	Number of heavy atoms	Number of aromatic heavy atoms	Number of rotatable bonds	Molar refractivity	LogP (XLogP3)a	LogP (SILICOS-IT)b	LogS (SILICOS-IT)	Solubility (mol/L)
1	C21H31N3O8S	33	6	14	122.68	0.71	0.44	−3.75	1.76·10−4
2	C24H35N3O8S	36	6	14	134.99	2.12	0.98	−4.32	4.78·10−5
3	C27H40N2O5	34	6	15	134.20	5.49	4.67	−5.46	3.47·10−6
4	C23H30N2O4	29	12	13	112.60	3.84	3.69	−6.54	2.86·10−7
5	C24H33ClN4O5	34	9	15	131.37	2.90	3.99	−6.41	3.94·10−7
6	C23H32N4O5	32	9	14	121.77	2.05	3.18	−5.43	3.67·10−6
7	C21H29N3O5S	30	6	13	119.12	2.41	2.62	−5.04	9.10·10−6
8	C21H32N2O5	28	6	14	107.55	3.33	3.15	−4.80	1.57·10−5
9	C27H33N5O2	34	17	9	133.79	4.87	4.28	−7.74	1.81·10−8
10	C26H29N3O3	32	17	9	124.42	4.92	4.25	−7.73	1.87·10−8
11	C24H26N2O4S	31	16	9	121.22	4.88	4.58	−6.70	2.00·10−7
12	C23H22FN3O2S	30	17	8	115.40	4.29	4.75	−7.00	1.00·10−7
13	C24H25N3O3	30	17	8	114.80	3.94	3.61	−7.07	8.51·10−8
14	C25H26ClFN4O2S	34	17	8	132.95	6.14	6.12	−8.22	6.07·10−9
15	C24H26N2O3S	30	16	8	119.85	5.09	5.33	−7.08	8.28·10−8
16	C28H33N3O2S	34	17	10	139.42	5.50	6.13	−8.18	6.68·10−9
17	C25H31N5O2	32	17	10	126.29	4.39	4.15	−7.56	2.75·10−8
18	C29H34N2O2S	34	17	10	141.62	6.53	6.70	−8.55	2.83·10−9

^aXLOGP program, version 3.3.2. Shanghai Institute of Organic Chemistry.

^bFILTER-IT program, version 1.0.2. SILICOS-IT, http://www.silicos-it.com