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OTAVA-ZINC05376990

 MMsINC code: MMs02596141
Type: Neutral
Formula: C17H13FN2O2S
SMILES:   S\1\C(=C\c2ccc(F)cc2)\C(=O)N/C/1=N/c1ccc(OC)cc1
InChI:   InChI=1/C17H13FN2O2S/c1-22-14-8-6-13(7-9-14)19-17-20-16(21)15(23-17)10-11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,20,21)/b15-10-

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Potential Energy
Epot(MMFF94)=81.3021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.367 g/mol  logS: -5.35465  SlogP: 3.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523612  Sterimol/B1: 2.52529  Sterimol/B2: 3.10229  Sterimol/B3: 3.74289
  Sterimol/B4: 8.55046  Sterimol/L: 13.8176 
 
 Surface and Volume Properties
  Accessible surface: 557.072  Positive charged surface: 318.295  Negative charged surface: 238.777  Volume: 290.5
  Hydrophobic surface: 437.929  Hydrophilic surface: 119.143
 
 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.