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COMGENEX-ZINC06773709

 MMsINC code: MMs01205656
Type: Neutral
Formula: C18H12FN3S
SMILES:   s1cccc1-c1nc(Nc2ccc(F)cc2)c2c(n1)cccc2
InChI:   InChI=1/C18H12FN3S/c19-12-7-9-13(10-8-12)20-17-14-4-1-2-5-15(14)21-18(22-17)16-6-3-11-23-16/h1-11H,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=72.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.379 g/mol  logS: -6.66919  SlogP: 5.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266853  Sterimol/B1: 2.52941  Sterimol/B2: 2.80349  Sterimol/B3: 2.80931
  Sterimol/B4: 10.4305  Sterimol/L: 14.2995 
 
 Surface and Volume Properties
  Accessible surface: 526.46  Positive charged surface: 255.082  Negative charged surface: 265.971  Volume: 290.25
  Hydrophobic surface: 484.791  Hydrophilic surface: 41.669
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.