N-(2-thienylmethyl)-2,5-thiophenedisulfonamide (TPD) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.065
Number of clusters	49
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.3386
ΔG_strain (kcal/mol)	0.3852

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1999	0	1.3349
	2	1581	0.1389	1.9062
	3	1485	0.1760	1.6781
	4	1043	0.3852	0.9323
	5	1042	0.3858	1.3538
	6	782	0.5557	1.2644
	7	655	0.6607	1.5025
	8	538	0.7772	1.9667
	9	404	0.9468	2.5514
	10	132	1.6093	2.4586

3D View

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