Table 4.

Calculated submission ID “TFE MLR”—and experimental n-octanol/water partition coefficient -log P_N—determined for the 22 sulfonamides included in the SAMPL7 dataset

Compound	Calculated	Experimental	Δlog P (calc-exptl)
SM25	2.35	2.67 $\pm$ 0.01	− 0.32
SM26	1.19	1.04 $\pm$ 0.01	+ 0.15
SM27	1.47	1.56 $\pm$ 0.11	− 0.09
SM28	1.87	1.18 $\pm$ 0.08	+ 0.69
SM29	1.47	1.61 $\pm$ 0.03	− 0.14
SM30	2.74	2.76 $\pm$ 0.19	− 0.02
SM31	1.55	1.96 $\pm$ 0.14	− 0.41
SM32	1.98	2.44 $\pm$ 0.17	− 0.46
SM33	3.25	2.96 $\pm$ 0.21	+ 0.29
SM34	2.06	2.83 $\pm$ 0.20	− 0.77
SM35	1.37	0.88 $\pm$ 0.02	+ 0.49
SM36	2.64	0.76 $\pm$ 0.05	+ 1.88a
SM37	1.45	1.45 $\pm$ 0.10	+ 0.00
SM38	0.94	1.03 $\pm$ 0.07	− 0.09
SM39	2.21	1.89 $\pm$ 0.13	+ 0.32
SM40	1.01	1.83 $\pm$ 0.05	− 0.82
SM41	1.45	0.58 $\pm$ 0.02	+ 0.87
SM42	1.58	1.76 $\pm$ 0.03	− 0.18
SM43	0.38	0.85 $\pm$ 0.01	− 0.47
SM44	1.39	1.16 $\pm$ 0.03	+ 0.23
SM45	2.66	2.55 $\pm$ 0.04	+ 0.11
SM46	1.46	1.72 $\pm$ 0.01	− 0.26
RMSE	0.58
MUE	0.41
MSE	0.05

^aBold value represents the compound with the largest deviation between theoretical and experimental value