C16H19N3O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K6R6
FormulaC16H19N3O2S2
IUPAC InChI Key
DVQCCUBEFBZQKH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H19N3O2S2/c1-11-3-8-15(12(2)9-11)19-16(22)18-10-13-4-6-14(7-5-13)23(17,20)21/h3-9H,10H2,1-2H3,(H2,17,20,21)(H2,18,19,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(c(c1)C)/N=C(/NCc1ccc(cc1)S(=O)(=O)N)\S
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575461
ChEMBL ID 1374739
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:44:02 (hh:mm:ss)

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