C19H15IN4O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LKWI
FormulaC19H15IN4O3S2
IUPAC InChI Key
RWGVKESCXKBATQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H15IN4O3S2/c1-24-16(8-9-22-24)14-4-2-3-5-17(14)27-18-7-6-13(10-15(18)20)29(25,26)23-19-11-28-12-21-19/h2-12,23H,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Ic1cc(ccc1Oc1ccccc1c1ccnn1C)S(=O)(=O)N[C]1=CSC=[N]=1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820103
ChEMBL ID 2323098
Visibility Public
Molecule Tags

Format

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:42:06 (hh:mm:ss)

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