6-[n-(3-methoxy-phenyl)-3-(morpholin-4-ylmethyl)-2h-thieno[3,2-e]-1,2-thiazine-1,1,-dioxide]-sulfonamide (INL) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.075
Number of clusters	31
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.3477
ΔG_strain (kcal/mol)	0.4096

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2051	0	2.0967
	2	1598	0.1477	0.9731
	3	1483	0.1920	2.2352
	4	1027	0.4096	0.7034
	5	952	0.4545	0.9388
	6	801	0.5567	1.7549
	7	654	0.6768	2.0728
	8	651	0.6795	2.1416
	9	517	0.8160	1.7323

3D View

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