2D, 3D-QSAR and docking studies of 1,2,3-thiadiazole thioacetanilides analogues as potent HIV-1 non-nucleoside reverse transcriptase inhibitors

Organic and Medicinal Chemistry Letters

Table 3 Descriptors used in 2D & 3D-QSAR models with values

ID	2D-QSAR descriptors				3D-QSAR descriptors
	Saas C count	Quadrupole2	T_2_Cl_6	XA most hydrophobic hydrophilic distance	H_171	E_587
7a1	5	16.12701	0	4.951941	0.337546	0.088079
7a4	5	22.34026	0	5.241149	0.340001	0.109635
7a5^a,b	6	16.34572	0	4.63805	0.353856	0.057851
7a6^a	6	3.079616	0	4.141958	0.342394	0.136266
7a7	6	−26.8322	0	7.462867	0.334305	0.117725
7b1^a	6	10.24981	0	5.100435	0.350985	0.049167
7b2	6	30.74947	0	8.220488	0.332967	0.027609
7b4^a	6	−38.4946	0	5.790629	0.345013	0.141681
7b5^a	7	12.74566	0	5.113997	0.369819	−0.030558
7b6	7	−41.4985	0	6.625907	0.358049	0.154737
7b7^a	7	−17.1541	0	5.913619	0.345649	0.196553
7c1	7	−13.5687	0	7.263344	0.368474	−0.008455
7c2	7	−46.9851	0	5.258711	0.329492	−0.064939
7c3^a,b	7	−13.251	0	5.105986	0.335960	−0.034363
7c4^b	7	−10.3413	0	5.992268	0.369205	0.042498
7c5^a	8	−5.89083	0	6.29995	0.398119	0.028883
7d1^a,b	7	−6.89132	2	6.834099	0.463411	0.019026
7d2	7	18.5915	2	6.196837	0.428789	−0.072705
7d3	7	−9.69926	2	6.197515	0.429396	−0.019153
7d4	7	36.29885	2	5.712653	0.437677	−0.026282
7d5^a	8	−24.2613	2	4.75547	0.497335	−0.003169
7d6	8	−12.1663	2	5.933494	0.478959	−0.006141