QSAR-based rational discovery of novel substituted-4′-iminospiro[indoline-3,3′-[1,2,5]thiadiazolidinyl]-2-one 1′,1′-dioxide with potent in vitro anticancer activity

Table 3 Molecular docking results by two programs; MOE and Leadit softwares

Compound	R =	Docking score (Leadit)	ΔG score MOE 2016.08	Lipophilic contribution score	Conformational entropy score	Predicted pIC₅₀
1	H	− 26.32	− 23.40	− 6.70	1.40	6.838
2	5-Cl	− 26.62	− 23.37	− 7.80	1.40	6.967
3	5-Br	− 29.95	− 24.75	− 8.05	1.40	5.387
4	5-CH₃	− 30.79	− 24.88	− 8.11	1.40	6.713
5	5-NO₂	− 33.24	− 25.32	− 7.50	1.40	8.344
6	5-I	− 27.22	− 24.65	− 7.44	1.40	6.952
7	4,7-diCl	− 21.33	− 20.95	− 7.34	1.40	4.340
8	5,7-diCl	− 23.64	− 20.08	− 7.41	1.40	7.178
9	7-Cl	− 23.96	− 20.14	− 7.20	1.40	6.767

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