(r)-n-(3-indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide (SBR) 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	30
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.5572
ΔG_strain (kcal/mol)	0.6614

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2203	0	3.441
	2	2137	0.0180	3.0972
	3	1120	0.4006	1.7108
	4	850	0.5639	2.8225
	5	824	0.5823	3.1057
	6	721	0.6614	1.3809
	7	524	0.8504	1.5687
	8	494	0.8853	2.2236
	9	351	1.0877	2.0887
	10	209	1.3947	1.9498

3D View

Download Conformations