4-[4-(4-chloro-phenoxy)-benzenesulfonylmethyl]-tetrahydro-pyran-4-carboxylic acid hydroxyamide (RS1) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.075
Number of clusters	38
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	2.5672
ΔG_strain (kcal/mol)	1.8827

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	3148	0	2.3552
2	2670	0.0975	2.2357
3	1911	0.2955	2.2346
4	790	0.8186	1.8723
5	749	0.8502	1.6502
6	235	1.5366	1.8554
7	131	1.8827	1.5357

3D View