C17H21FN4O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3BQX
FormulaC17H21FN4O3S2
IUPAC InChI Key
DOCJEFLPZQKUJQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H22FN4O3S2/c1-25-13-4-3-5-14(27(19,23)24)15(13)11-6-8-22(9-7-11)16-12(18)10-20-17(21-16)26-2/h3-5,10-12H,6-9H2,1-2H3,(H2,19,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1[C@@H]1CCN(CC1)C1=[N]=[C](=[N]=C[C@H]1F)SC)S(=O)(=O)N
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID1280166
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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Current Processing StateCompleted
Total Processing Time2:58:28 (hh:mm:ss)

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