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OTAVA-ZINC05551317

 MMsINC code: MMs02600548
Type: Neutral
Formula: C19H15FN2O2S
SMILES:   S\1\C(=C/c2ccc(OCC=C)cc2)\C(=O)N/C/1=N\c1ccccc1F
InChI:   InChI=1/C19H15FN2O2S/c1-2-11-24-14-9-7-13(8-10-14)12-17-18(23)22-19(25-17)21-16-6-4-3-5-15(16)20/h2-10,12H,1,11H2,(H,21,22,23)/b17-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.405 g/mol  logS: -5.85088  SlogP: 4.2821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255598  Sterimol/B1: 2.49758  Sterimol/B2: 3.60919  Sterimol/B3: 4.27012
  Sterimol/B4: 8.09078  Sterimol/L: 17.4452 
 
 Surface and Volume Properties
  Accessible surface: 610.016  Positive charged surface: 324.423  Negative charged surface: 285.592  Volume: 319.75
  Hydrophobic surface: 435.777  Hydrophilic surface: 174.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.