Project Summary (4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE

QUANTUM MECHANICS

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	-0.219
ΔG_strain (kcal/mol)	-0.942

M06 level
ΔG_dist (kcal/mol)	-1.628
ΔG_strain (kcal/mol)	-2.370

Conformations Table

Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
1	0.8966	0.4749	0.0538	0.0703
2	0.8036	0.3927	0.0979	0
3	0.8904	0.2078	0.2759	0.2461
4	0.8808	0.3471	0	0.0313

3D View

Bioactive Conformational Ensemble Energies

CL vs CL

3D View

Please first click on the left plot

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(4s-trans)-4-(amino)-5,6-dihydro-6-methyl-4h-thieno (2,3-b)thiopyran-2-sulfonamide-7,7-dioxide (PTS) Summary