{3-[(4-amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid tetrahydro-furan-3-yl ester (478) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.145
Number of clusters	27
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.9903
ΔG_strain (kcal/mol)	1.0234

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1954	0	2.7756
	2	1820	0.0420	2.5542
	3	1252	0.2636	2.8788
	4	1127	0.3258	4.0056
	5	966	0.4171	4.0042
	6	664	0.6391	2.939
	7	642	0.6591	2.548
	8	435	0.8896	3.05
	9	387	0.9588	3.9424
	10	347	1.0234	2.5405

3D View

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