C17H15FN4O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SQ3R
FormulaC17H15FN4O3S2
IUPAC InChI Key
KZDZLURDXAFPTL-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C17H15FN4O3S2/c18-11-5-1-2-6-12(11)19-17(23)14-8-4-10-22(14)27(24,25)15-9-3-7-13-16(15)21-26-20-13/h1-3,5-7,9,14H,4,8,10H2,(H,19,23)/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2c1nsn2)Nc1ccccc1F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575414
ChEMBL ID 1373651
Visibility Public
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1H NMR Spectrum

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Processing Information

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 Time3:24:09 (hh:mm:ss)

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