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CHEMDIV-ZINC00178720

 MMsINC code: MMs00835924
Type: Neutral
Formula: C16H12FN3O2S
SMILES:   s1c(nnc1NC(=O)c1ccc(F)cc1)COc1ccccc1
InChI:   InChI=1/C16H12FN3O2S/c17-12-8-6-11(7-9-12)15(21)18-16-20-19-14(23-16)10-22-13-4-2-1-3-5-13/h1-9H,10H2,(H,18,20,21)

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Potential Energy
Epot(MMFF94)=77.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.355 g/mol  logS: -5.23816  SlogP: 3.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323601  Sterimol/B1: 3.40435  Sterimol/B2: 3.4366  Sterimol/B3: 3.56607
  Sterimol/B4: 3.74879  Sterimol/L: 20.4147 
 
 Surface and Volume Properties
  Accessible surface: 573.336  Positive charged surface: 266.835  Negative charged surface: 306.501  Volume: 286.5
  Hydrophobic surface: 467.438  Hydrophilic surface: 105.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.