4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole (SB4) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.05
Number of clusters	22
Number of clusters representing 95%	6

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1575
ΔG_strain (kcal/mol)	0.5192

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	3403	0	0.6026
2	3080	0.0590	0.7775
3	1416	0.5192	0.4645
4	882	0.7995	1.0468
5	461	1.1837	0.7593
6	381	1.2966	0.6157

3D View