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OTAVA-ZINC05371079

 MMsINC code: MMs02592571
Type: Neutral
Formula: C16H11FN2OS
SMILES:   S\1\C(=C/c2ccccc2)\C(=O)N/C/1=N\c1ccccc1F
InChI:   InChI=1/C16H11FN2OS/c17-12-8-4-5-9-13(12)18-16-19-15(20)14(21-16)10-11-6-2-1-3-7-11/h1-10H,(H,18,19,20)/b14-10-

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Potential Energy
Epot(MMFF94)=81.9179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.341 g/mol  logS: -5.30427  SlogP: 3.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433692  Sterimol/B1: 2.50306  Sterimol/B2: 2.52465  Sterimol/B3: 3.48015
  Sterimol/B4: 8.35848  Sterimol/L: 14.3657 
 
 Surface and Volume Properties
  Accessible surface: 506.639  Positive charged surface: 258.725  Negative charged surface: 247.914  Volume: 263.875
  Hydrophobic surface: 399.097  Hydrophilic surface: 107.542
 
 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.