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PUBCHEM-ZINC00563248

 MMsINC code: MMs02704284
Type: Neutral
Formula: C16H11FN2OS
SMILES:   s1ccnc1N(C(=O)c1cc(F)ccc1)c1ccccc1
InChI:   InChI=1/C16H11FN2OS/c17-13-6-4-5-12(11-13)15(20)19(16-18-9-10-21-16)14-7-2-1-3-8-14/h1-11H

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Potential Energy
Epot(MMFF94)=133.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.341 g/mol  logS: -4.83909  SlogP: 4.2607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876116  Sterimol/B1: 3.17188  Sterimol/B2: 3.63812  Sterimol/B3: 4.01429
  Sterimol/B4: 6.15151  Sterimol/L: 14.2783 
 
 Surface and Volume Properties
  Accessible surface: 481.96  Positive charged surface: 235.221  Negative charged surface: 246.739  Volume: 266.125
  Hydrophobic surface: 445.591  Hydrophilic surface: 36.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.