(S)-(+)-Modafinil | C15H15NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HWWR
FormulaC15H15NO2S
IUPAC InChI Key
YFGHCGITMMYXAQ-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m0/s1
IUPAC Name
2-[(S)-di(phenyl)methylsulfinyl]acetamide
Common Name(S)-(+)-Modafinil
Canonical SMILES (Daylight)
NC(=O)C[S@+](=[O-])C(c1ccccc1)c1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID270382
ChemSpider ID9348458
ChEMBL ID 1373
Clinical Phase (ChEMBL) 4
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 Time34 days, 22:59:59 (hh:mm:ss)

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