C16H19NO2S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)C4Z7
FormulaC16H19NO2S2
IUPAC InChI Key
XJNIQOCLXHHARK-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C16H19NO2S2/c1-11(2)21(18,19)17-16-8-13-4-3-12(7-15(13)9-16)14-5-6-20-10-14/h3-7,10-11,16-17H,8-9H2,1-2H3/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(S(=O)(=O)N[C@H]1Cc2c(C1)ccc(c2)c1cscc1)C
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182224
ChEMBL ID 1277272
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:10:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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