(4s-trans)-4-(amino)-5,6-dihydro-6-methyl-4h-thieno (2,3-b)thiopyran-2-sulfonamide-7,7-dioxide (PTS) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.04
Number of clusters	23
Number of clusters representing 95%	4

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.5574
ΔG_strain (kcal/mol)	0.0264

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	4079	0	0.8774
2	3901	0.0264	0.5305
3	876	0.9109	0.805
4	805	0.9609	0.6786

3D View