7-(1,1-dioxo-1h-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]pyran-3-carboxylic acid (DBD) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.055
Number of clusters	48
Number of clusters representing 95%	6

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.3055
ΔG_strain (kcal/mol)	1.0490

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	6485	0	3.5982
2	1115	1.0426	3.3508
3	1103	1.0490	1.2781
4	558	1.4525	2.7974
5	408	1.6379	2.7938
6	230	1.9774	2.1549

3D View