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OTAVA-ZINC05376956

 MMsINC code: MMs02596127
Type: Neutral
Formula: C17H13FN2O2S
SMILES:   S\1\C(=C\c2cc(F)ccc2)\C(=O)N/C/1=N/c1ccc(OC)cc1
InChI:   InChI=1/C17H13FN2O2S/c1-22-14-7-5-13(6-8-14)19-17-20-16(21)15(23-17)10-11-3-2-4-12(18)9-11/h2-10H,1H3,(H,19,20,21)/b15-10-

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Potential Energy
Epot(MMFF94)=79.7448 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: 0.0524775  Sterimol/B1: 2.52743  Sterimol/B2: 2.80432  Sterimol/B3: 3.7254
  Sterimol/B4: 8.56144  Sterimol/L: 14.0296 
 
 Surface and Volume Properties
  Accessible surface: 557.556  Positive charged surface: 318.146  Negative charged surface: 239.41  Volume: 290.375
  Hydrophobic surface: 435.947  Hydrophilic surface: 121.609
 
 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.