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6-[n-(3-methoxy-phenyl)-3-(morpholin-4-ylmethyl)-2h-thieno[3,2-e]-1,2-thiazine-1,1,-dioxide]-sulfonamide (INL) Summary

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  • 6-[n-(3-methoxy-phenyl)-3-(morpholin-4-ylmethyl)-2h-thieno[3,2-e]-1,2-thiazine-1,1,-dioxide]-sulfonamide (INL) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.6946
ΔGstrain (kcal/mol) -0.025
 
M06 level
ΔGdist (kcal/mol) 0.1898
ΔGstrain (kcal/mol) -0.286
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.9849 0.8125 0.6586 1.9109
2 1.4484 0.9362 0.6051 1.8276
3 2.0696 0.8511 0.4821 1.8585
4 0.6637 0.614 0.1287 0.0550
5 1.0094 0.3923 2.0034 1.3963
6 1.9124 0.8667 2.1465 3.2943
7 2.0681 0.646 0 0
8 2.1742 0.3765 1.9864 1.6212
9 1.7733 0.5335 0.6345 2.0536
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Bioactive Conformational Ensemble Energies
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