3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4h-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole (34M) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.11
Number of clusters	31
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.6141
ΔG_strain (kcal/mol)	0.6309

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1901	0	1.2349
	2	1674	0.0753	1.995
	3	1523	0.1312	1.7094
	4	1074	0.3381	1.6277
	5	939	0.4176	2.3966
	6	856	0.4724	1.827
	7	738	0.5603	2.5089
	8	655	0.6309	0.8123
	9	442	0.8638	2.5129

3D View

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