Project Summary 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE

QUANTUM MECHANICS

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	-0.883
ΔG_strain (kcal/mol)	-1.529

M06 level
ΔG_dist (kcal/mol)	-1.503
ΔG_strain (kcal/mol)	-2.140

Conformations Table

Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
1	1.023	0.2793	0	0
2	0.1894	0.2253	0.0087	0.0186
3	0.192	0.2462	0.0044	0.0205

3D View

Bioactive Conformational Ensemble Energies

CL vs CL

3D View

Please first click on the left plot

Enable / Disable Hydrogens

5-acetamido-1,3,4-thiadiazole-2-sulfonamide (AZM) Summary