3-chloro-n-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide (XLC) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.1
Number of clusters	32
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.2985
ΔG_strain (kcal/mol)	0.4683

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2461	0	3.2981
	2	1740	0.2053	2.1987
	3	1302	0.3770	0.9307
	4	1116	0.4683	0.5698
	5	1113	0.4699	2.4537
	6	828	0.6450	3.1108
	7	787	0.6751	2.6865
	8	348	1.1583	1.3566

3D View

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