N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide (S25) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.11
Number of clusters	25
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.3098
ΔG_strain (kcal/mol)	0.2887

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1783	0	3.0313
	2	1686	0.0331	2.0596
	3	1265	0.2032	2.5862
	4	1264	0.2037	2.4259
	5	1095	0.2887	2.0038
	6	966	0.3629	2.5295
	7	925	0.3886	2.3012
	8	454	0.8100	2.0465

3D View

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