C19H18N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2LSO
FormulaC19H18N2O3S
IUPAC InChI Key
DREVMIOCXLNMIY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N2O3S/c1-24-14-8-4-6-13(12-14)7-5-11-17(22)21-19-20-16-10-3-2-9-15(16)18(23)25-19/h2-4,6,8-10,12H,5,7,11H2,1H3,(H,21,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)CCCC(=O)NC1=[N]=[C]2=CC=CC=C2C(=O)S1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748971
ChEMBL ID 2382435
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 Time3:03:19 (hh:mm:ss)

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