Project Summary 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID

QUANTUM MECHANICS

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	0.1157
ΔG_strain (kcal/mol)	0.0751

M06 level
ΔG_dist (kcal/mol)	-0.110
ΔG_strain (kcal/mol)	-0.116

Conformations Table

	Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
	1	0.4258	0.4107	0	0
	2	1.3467	0.4829	1.5670	2.7186

3D View

Bioactive Conformational Ensemble Energies

CL vs CL

3D View

Please first click on the left plot

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3-[(4-chloroanilino)sulfonyl]thiophene-2-carboxylic acid (STC) Summary