C21H14FN3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FLXL
FormulaC21H14FN3O2S
IUPAC InChI Key
OJBFWCNUFXBRIU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17FN3O2S/c22-17-7-3-15(4-8-17)13-28-21-24-18-9-10-23-11-19(18)25(21)12-14-1-5-16(6-2-14)20(26)27/h1-8,10-11H,9,12-13H2,(H,26,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)CSC1=[N]=C2C(=CN=CC2)N1Cc1ccc(cc1)C(=O)O
Number of atoms42
Net Charge-2
Forcefieldmultiple
Molecule ID1805085
ChEMBL ID 1592308
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 Time3:56:05 (hh:mm:ss)

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