C17H18N2O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)14B1
FormulaC17H18N2O4S2
IUPAC InChI Key
PPMPADRZKULGNS-KLCVKJMQSA-N
IUPAC InChI
InChI=1S/C17H19N2O4S2/c1-24(20,21)16-8-4-14(5-9-16)18-12-3-13-19-15-6-10-17(11-7-15)25(2,22)23/h4-13,18H,3H2,1-2H3/b18-12+,19-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CS(=O)(=O)c1ccc(cc1)/N=C/C/C=[NH]/c1ccc(cc1)S(=O)(=O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741503
ChEMBL ID 1973725
Visibility Public
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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 Time2:15:46 (hh:mm:ss)

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