(4r)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide (BZU) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.085
Number of clusters	24
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.4385
ΔG_strain (kcal/mol)	0.7695

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	3231	0	2.2358
2	2656	0.1160	1.8372
3	939	0.7317	2.3007
4	881	0.7695	1.1176
5	808	0.8207	1.7319
6	684	0.9194	2.3941
7	636	0.9625	1.2074

3D View