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ENAMINE-ZINC03327050

 MMsINC code: MMs01373992
Type: Neutral
Formula: C16H12FN3OS
SMILES:   s1cc(nc1NC(=O)Cc1ccccc1F)-c1cccnc1
InChI:   InChI=1/C16H12FN3OS/c17-13-6-2-1-4-11(13)8-15(21)20-16-19-14(10-22-16)12-5-3-7-18-9-12/h1-7,9-10H,8H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=67.6029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.356 g/mol  logS: -4.31973  SlogP: 3.52537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353964  Sterimol/B1: 2.42763  Sterimol/B2: 3.9214  Sterimol/B3: 3.96648
  Sterimol/B4: 5.08702  Sterimol/L: 18.4174 
 
 Surface and Volume Properties
  Accessible surface: 544.688  Positive charged surface: 312.931  Negative charged surface: 231.757  Volume: 278.25
  Hydrophobic surface: 467.601  Hydrophilic surface: 77.087
 
 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.