4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]benzenesulfonamide (CEL) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.055
Number of clusters	27
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.9847
ΔG_strain (kcal/mol)	0.1141

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	2299	0	1.0939
2	2129	0.0454	1.0313
3	1896	0.1141	0.6455
4	1506	0.2505	0.7939
5	955	0.5202	0.7109
6	613	0.7827	0.744
7	603		1.0137

3D View