C17H17N3O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3FBQ
FormulaC17H17N3O4S2
IUPAC InChI Key
FUPQGTPPRFACEP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H17N3O4S2/c1-24-11-4-2-10(3-5-11)6-7-18-14(23)9-25-17-20-16-15(26-17)12(21)8-13(22)19-16/h2-5,8,21-22H,6-7,9H2,1H3,(H,18,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)CCNC(=O)CSC1=[N]=[C]2=[N]=[C](=CC(=C2S1)O)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1735580
ChEMBL ID 1732331
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 Time3:56:26 (hh:mm:ss)

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