C19H12F3N5O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZKVF
FormulaC19H12F3N5O3S2
IUPAC InChI Key
MNFUFWMZXMAKNK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H12F3N5O3S2/c20-10-4-5-15(11(6-10)14-2-1-3-18(23)26-14)30-16-7-13(22)17(8-12(16)21)32(28,29)27-19-24-9-25-31-19/h1-9,27H,23H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(c(c1)C1=[N]=[C](=CC=C1)N)Oc1cc(F)c(cc1F)S(=O)(=O)NC1=[N]=[CH]=NS1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820112
ChEMBL ID 2323306
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 Time5:08:28 (hh:mm:ss)

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