N-benzyl-4-sulfamoyl-benzamide (BSB) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.055
Number of clusters	28
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.3076
ΔG_strain (kcal/mol)	0.4701

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	2431	0	1.2934
2	2347	0.0208	1.1702
3	1099	0.4701	1.1393
4	966	0.5465	1.3559
5	961	0.5495
6	952	0.5551	1.337
7	925	0.5722

3D View