N-hydroxy-2-[4-(4-phenoxy-benzenesulfonyl)-tetrahydro-pyran-4-yl]-acetamide (RS2) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.08
Number of clusters	32
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1995
ΔG_strain (kcal/mol)	0.3175

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2255	0	1.987
	2	1788	0.1374	2.6043
	3	1736	0.1548	2.5197
	4	1319	0.3175	0.3436
	5	902	0.5426	2.1803
	6	871	0.5633	2.3223
	7	513	0.8768	0.9794
	8	477	0.9198	1.3139

3D View

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