2-hydroxy-(5-([4-(2-pyridinylamino)sulfonyl]phenyl)azo)benzoic acid (SAS) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.07
Number of clusters	30
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.0767
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1623	0	1.1075
	2	1400	0.0875	1.2743
	3	1354	0.1073	1.4352
	4	1146	0.2060	2.0095
	5	1062	0.2511	2.1332
	6	1045	0.2607	2.2761
	7	957	0.3128	1.6153
	8	881	0.3618	2.1012

3D View

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