C19H18N2O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LELZ
FormulaC19H18N2O3S2
IUPAC InChI Key
MYPQRDTUJMBLMW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N2O3S2/c1-21(2)26(23,24)16-10-6-9-15(13-16)20-19(22)18-17(11-12-25-18)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1sccc1c1ccccc1)Nc1cccc(c1)S(=O)(=O)N(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805161
ChEMBL ID 1594276
Visibility Public
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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 Time5:15:46 (hh:mm:ss)

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