Table 1.

Summary of the properties used to assess the druglikeness of small molecules, as applied to both fully elaborated leads and fragments. The calculated PK values for each member of the HOPTO library is displayed below.

Compound	PSA (Å2)	ClogP	ClogD7.0	ClogS7.0	H-Bond Donors	H-Bond Acceptors	Rotatable Bonds
Rule-of- Five	≤140 Å2	≤5	≤5	≤−4	≤5	≤10	≤5
Rule-of- Three	≤ 60 Å2	≤3	≤3	≤−4	≤3	≤3	≤3
1	55.56	0.91	0.90	−1.33	1	2	0
2	92.86	0.42	−2.44	0.49	2	4	1
3	81.42	0.63	−2.20	0.00	2	3	1
4	110.11	−0.38	−0.70	−1.24	2	4	2
5	110.11	−0.52	−0.32	−1.80	2	4	2
6	55.56	2.26	2.21	−3.29	1	2	0
7	55.56	0.99	1.06	−3.26	1	2	0
8	55.56	1.94	2.12	−3.18	1	2	0
9	84.24	0.13	0.33	−1.84	2	3	0
10	72.80	0.34	0.38	−2.85	2	2	0
11	57.01	1.40	1.36	−2.30	1	2	0
12	55.56	1.29	0.88	−1.11	1	2	0
13	64.35	1.04	0.66	−1.92	2	2	0
14	76.71	1.20	0.31	−1.15	2	3	0
15	64.35	2.54	2.22	−3.72	2	2	0
16	76.71	2.48	0.45	−0.78	2	3	0
17	55.56	1.73	1.50	−0.75	1	2	0
18	55.56	2.42	2.63	−2.55	1	2	0
19	81.42	1.82	1.07	−3.01	2	3	1
20	59.03	1.85	0.86	−0.56	1	1	0
21	61.55	1.63	1.23	−1.33	1	2	0
22	61.55	2.40	2.31	−3.15	1	2	0