3-[(2s)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide (0ZG) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.11
Number of clusters	32
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.7079
ΔG_strain (kcal/mol)	0.9537

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2798	0	3.0176
	2	1452	0.3884	3.0681
	3	1268	0.4686	2.1404
	4	1112	0.5464	3.0218
	5	1066	0.5714	2.1091
	6	559	0.9537	1.2121
	7	490	1.0317	1.8639
	8	326	1.2730	2.9839
	9	258	1.4115	3.6005
	10	162	1.6871	2.6712

3D View

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