N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide (43V) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.09
Number of clusters	28
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.2875
ΔG_strain (kcal/mol)	0.2280

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1671	0	3.1086
	2	1515	0.0580	1.9767
	3	1356	0.1236	1.3404
	4	1137	0.2280	1.1241
	5	1025	0.2894	2.9424
	6	992	0.3087	1.3758
	7	898	0.3677	2.7551
	8	721	0.4977	3.1671
	9	577	0.6296	1.3742

3D View

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