C19H20N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)99RR
FormulaC19H20N2O4S
IUPAC InChI Key
FWSIIZCBUXXJBU-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C19H20N2O4S/c1-24-14-8-9-15(25-2)16(10-14)26-18-11-17(22)21(18)19(23)20-12-13-6-4-3-5-7-13/h3-10,18H,11-12H2,1-2H3,(H,20,23)/t18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(c(c1)S[C@@H]1CC(=O)N1C(=O)NCc1ccccc1)OC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960710
ChEMBL ID 3394652
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 Time1:24:06 (hh:mm:ss)

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