C18H17N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8S28
FormulaC18H17N3O4S
IUPAC InChI Key
LOGFHSCXFZTOLR-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C18H17N3O4S/c22-14-8-6-13(7-9-14)18-21(16(24)11-26-18)20-15(23)10-19-17(25)12-4-2-1-3-5-12/h1-9,18,22H,10-11H2,(H,19,25)(H,20,23)/t18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NN1C(=O)CS[C@@H]1c1ccc(cc1)O)CNC(=O)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755126
ChEMBL ID 3357326
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:38:04 (hh:mm:ss)

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