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	28
Number of clusters representing 95%	6

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.6931
ΔG_strain (kcal/mol)	0

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	3102	0	0.6105
2	1865	0.3012	1.1951
3	1806	0.3203	1.1548
4	1402	0.4702	0.9319
5	1237	0.5444	1.1501
6	343	1.3040	1.2217

3D View