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COMGENEX-ZINC06774392

 MMsINC code: MMs01206422
Type: Neutral
Formula: C18H12FN3S
SMILES:   s1cccc1-c1nc(Nc2ccccc2F)c2c(n1)cccc2
InChI:   InChI=1/C18H12FN3S/c19-13-7-2-4-9-15(13)21-17-12-6-1-3-8-14(12)20-18(22-17)16-10-5-11-23-16/h1-11H,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=82.2808 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: 0.0183885  Sterimol/B1: 2.54035  Sterimol/B2: 2.67105  Sterimol/B3: 2.67389
  Sterimol/B4: 10.6055  Sterimol/L: 13.9259 
 
 Surface and Volume Properties
  Accessible surface: 529.222  Positive charged surface: 252.926  Negative charged surface: 270.76  Volume: 291.875
  Hydrophobic surface: 490.343  Hydrophilic surface: 38.879
 
 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.