N-{3-methyl-5-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-benzenesulfonamide (I48) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.13
Number of clusters	25
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1451
ΔG_strain (kcal/mol)	0.1375

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1824	0	1.698
	2	1597	0.0787	2.4193
	3	1446	0.1375	1.4273
	4	1230	0.2333	1.5008
	5	1183	0.2564	1.9584
	6	1104	0.2973	2.8449
	7	573	0.6856	1.88
	8	553	0.7067	3.0592
	9	415	0.8767	1.981

3D View

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