C21H17Cl2N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)41G5
FormulaC21H17Cl2N2O3S
IUPAC InChI Key
PJDABIJPGRJCGE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18Cl2N2O3S/c1-2-25(12-13-6-4-3-5-7-13)21(28)24-17-11-18(29-19(17)20(26)27)15-9-8-14(22)10-16(15)23/h3-11H,2,12H2,1H3,(H,24,28)(H,26,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(C(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1Cl)Cl)Cc1ccccc1
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2022750
ChEMBL ID 2403141
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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Current Processing StateCompleted
Total Processing Time1:50:26 (hh:mm:ss)

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