C18H14N4O5S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)92JE
FormulaC18H14N4O5S2
IUPAC InChI Key
WSQVAPWGXUXOEI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H14N4O5S2/c1-27-11-4-2-10(3-5-11)16-13(17(23)24)9-22(21-16)18-20-14-7-6-12(29(19,25)26)8-15(14)28-18/h2-9H,1H3,(H,23,24)(H2,19,25,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)c1nn(cc1C(=O)O)C1=[N]=[C]2=CC=C(C=C2S1)S(=O)(=O)N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755093
ChEMBL ID 3356264
Visibility Public
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NMR Parameters

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 Time3:29:22 (hh:mm:ss)

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