4-[(6-amino-4-pyrimidinyl)amino]benzenesulfonamide (U55) 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	42
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.9108
ΔG_strain (kcal/mol)	0.2206

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	3118	0	0.3869
2	2148	0.2206	0.3722
3	1697	0.3602	0.7979
4	1380	0.4826	0.9712
5	1229	0.5513	0.7956
6	188	1.6631	1.1748
7	119	1.9339	1.5512

3D View