C19H15N2O4S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)96VO
FormulaC19H15N2O4S3
IUPAC InChI Key
IJMKESOCHONJBW-RVDMUPIBSA-N
IUPAC InChI
InChI=1S/C19H16N2O4S3/c22-16(20-13-7-5-12(6-8-13)18(24)25)4-1-9-21-17(23)15(28-19(21)26)11-14-3-2-10-27-14/h2-3,5-8,10-11H,1,4,9H2,(H,20,22)(H,24,25)/b15-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)C(=O)O)CCCN1C(=S)S/C(=C/c2cccs2)/C1=O
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1801100
ChEMBL ID 1510159
Visibility Public
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1H NMR Spectrum

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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 Time7:46:00 (hh:mm:ss)

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