3-[(4-chloroanilino)sulfonyl]thiophene-2-carboxylic acid (STC) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.05
Number of clusters	16
Number of clusters representing 95%	2

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.2345
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	6730	0	0.7889
	2	2780	0.5235	1.1645

3D View