C22H15NO3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)02JT
FormulaC22H15NO3S2
IUPAC InChI Key
MBEYHUUWLGZUHB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H15NO3S2/c24-18(15-8-2-1-3-9-15)14-25-19-12-6-4-10-16(19)21-23-22-17-11-5-7-13-20(17)26-28(22)27-21/h1-13H,14H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)C(=O)COc1ccccc1C1=[N]=C2[S@](S1)Oc1c2cccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741599
ChEMBL ID 1977373
Visibility Public
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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:40:24 (hh:mm:ss)

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