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OTAVA-ZINC05376143

 MMsINC code: MMs02595653
Type: Neutral
Formula: C19H15FN2OS
SMILES:   S\1\C(=C\C(=C/c2ccccc2)\C)\C(=O)N/C/1=N/c1ccccc1F
InChI:   InChI=1/C19H15FN2OS/c1-13(11-14-7-3-2-4-8-14)12-17-18(23)22-19(24-17)21-16-10-6-5-9-15(16)20/h2-12H,1H3,(H,21,22,23)/b13-11+,17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.406 g/mol  logS: -6.45394  SlogP: 4.6636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589774  Sterimol/B1: 2.95319  Sterimol/B2: 2.99172  Sterimol/B3: 4.78396
  Sterimol/B4: 6.62823  Sterimol/L: 16.661 
 
 Surface and Volume Properties
  Accessible surface: 579.402  Positive charged surface: 287.509  Negative charged surface: 291.893  Volume: 311.25
  Hydrophobic surface: 477.401  Hydrophilic surface: 102.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.