Table 1. Predicted Physicochemical Properties and Drug-Likeness of SIQ Derivatives.

compounds	Lipinskia	Mwb	nHAc	nHDd	log Pe	TPSAf	nRotg	log Sh
SIQ1	accepted	447.13	3	0	6.231	39.07	3	–7.921
SIQ2	accepted	447.13	3	0	6.231	39.07	3	–7.921
SIQ3	accepted	477.14	4	0	6.275	48.3	4	–8.073
SIQ4	rejected	525.04	3	0	6.778	39.07	3	–8.353
SIQ5	accepted	481.09	3	0	6.698	39.07	3	–8.256
SIQ6	accepted	492.11	6	0	6.150	82.21	4	–8.189
SIQ7	accepted	465.12	3	0	6.366	39.07	3	–8.038
SIQ8	accepted	475.16	3	0	6.757	39.07	3	–7.860
SIQ9	accepted	401.14	3	0	5.602	39.07	3	–7.529
SIQ10	accepted	475.16	3	0	6.858	39.07	3	–8.150
SIQ11	accepted	491.16	4	0	6.588	48.3	4	–8.174
SIQ12	accepted	495.11	3	0	6.993	39.07	3	–8.399
SIQ13	rejected	506.13	6	0	6.462	82.21	4	–8.348
SIQ14	accepted	463.16	3	0	6.652	39.07	3	–8.002
SIQ15	accepted	477.18	3	0	6.887	39.07	3	–8.075
SIQ16	accepted	497.12	3	0	6.891	39.07	3	–8.135
SIQ17	accepted	477.18	3	0	6.859	39.07	3	–8.128
SIQ18	accepted	463.16	3	0	6.652	39.07	3	–8.002
SIQ19	accepted	477.18	3	0	6.949	39.07	3	–8.100
SIQ20	rejected	541.07	3	0	7.123	39.07	3	–8.477
SIQ21	accepted	497.12	3	0	7.069	39.07	3	–8.376
SIQ22	accepted	481.15	3	0	6.728	39.07	3	–8.167
SIQ23	accepted	477.18	3	0	6.953	39.07	3	–8.078

^aLipinski = Lipinski’s rule of five.

^bM_W = molecular weight (Da): ≤500.

^cnHA = number of hydrogen-bond acceptors: ≤10.

^dnHD = number of hydrogen-bond donors: ≤5.

^elog P = log of octanol-to-water partition coefficient: ≤5.

^fTPSA = topological polar surface area (Ų): ≤140.

^gnRot = number of rotatable bonds: ≤10.

^hlog S = log of aqueous solubility (mol/L): −6 to 0.