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OTAVA-ZINC05376927

 MMsINC code: MMs02596109
Type: Neutral
Formula: C16H10F2N2OS
SMILES:   S\1\C(=C/c2ccccc2F)\C(=O)N/C/1=N\c1ccccc1F
InChI:   InChI=1/C16H10F2N2OS/c17-11-6-2-1-5-10(11)9-14-15(21)20-16(22-14)19-13-8-4-3-7-12(13)18/h1-9H,(H,19,20,21)/b14-9-

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Potential Energy
Epot(MMFF94)=87.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.331 g/mol  logS: -5.59925  SlogP: 3.8564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419613  Sterimol/B1: 2.12621  Sterimol/B2: 2.83496  Sterimol/B3: 3.87568
  Sterimol/B4: 8.04195  Sterimol/L: 14.3938 
 
 Surface and Volume Properties
  Accessible surface: 512.034  Positive charged surface: 249.331  Negative charged surface: 262.703  Volume: 266.625
  Hydrophobic surface: 405.576  Hydrophilic surface: 106.458
 
 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.