C21H18ClN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZDWN
FormulaC21H18ClN2O3S
IUPAC InChI Key
RCYYIUZEIGZILF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H19ClN2O3S/c1-2-24(13-14-7-4-3-5-8-14)21(27)23-17-12-18(28-19(17)20(25)26)15-9-6-10-16(22)11-15/h3-12H,2,13H2,1H3,(H,23,27)(H,25,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(C(=O)Nc1cc(sc1C(=O)O)c1cccc(c1)Cl)Cc1ccccc1
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2022760
ChEMBL ID 2403170
Visibility Public
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1H NMR Spectrum

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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 Time3:22:57 (hh:mm:ss)

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