C23H19F3N5O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XGJK
FormulaC23H19F3N5O2S2
IUPAC InChI Key
RRRSXUWYXREAGP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H22F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-9,11,19,31H,10,27H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C]1=[N]=CCC(=[N]=1)[C@H]1SC(=[N]=C1c1cccc(c1F)NS(=O)(=O)c1c(F)cccc1F)C(C)(C)C
Number of atoms54
Net Charge-1
Forcefieldmultiple
Molecule ID1249924
Clinial Phase (ChEMBL) 3
Visibility Public
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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 Time0:04:06 (hh:mm:ss)

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