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)	0.105
Number of clusters	33
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.6278
ΔG_strain (kcal/mol)	0.9065

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2958	0	3.4655
	2	2178	0.1812	2.9062
	3	1023	0.6287	2.3617
	4	1015	0.6334	2.9914
	5	742	0.8189	1.977
	6	640	0.9065	1.944
	7	450	1.1151	2.7666
	8	324	1.3096	3.2354
	9	275	1.4067	2.9585

3D View

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