Thieno[3,2-b]pyridine-2-sulfonic acid [1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-yl]-amide (815) Summary

Clusters summary
Clustering method gromos
Clustering metric RSMdi
Initial clustering cutoff (nm) 0.05
Final clustering cutoff (nm) 0.095
Number of clusters 35
Number of clusters representing 95% 8
Cluster Population
Clusters Convergence
ΔG WITH RESPECT TO BIOACTIVE CONFORMATION
ΔGdist (kcal/mol) 2.4234
ΔGstrain (kcal/mol) 1.6383
Conformations Table
ClNum ClPop ΔG Cl-Cl RMSd Exp
1 2656 0 2.6623
2 1899 0.1986 2.969
3 1786 0.2350 1.7977
4 1335 0.4073 2.3637
5 1003 0.5766 2.2024
6 625 0.8567 2.7616
7 220 1.4751 1.6599
8 167 1.6383 1.1849
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)