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OTAVA-ZINC05376290

 MMsINC code: MMs02595755
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S\1\C(=C/c2ccc(cc2)C)\C(=O)N/C/1=N\c1ccc(OC)cc1
InChI:   InChI=1/C18H16N2O2S/c1-12-3-5-13(6-4-12)11-16-17(21)20-18(23-16)19-14-7-9-15(22-2)10-8-14/h3-11H,1-2H3,(H,19,20,21)/b16-11-

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Potential Energy
Epot(MMFF94)=85.3889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.53359  SlogP: 3.89522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526112  Sterimol/B1: 2.47564  Sterimol/B2: 2.72492  Sterimol/B3: 3.6755
  Sterimol/B4: 9.93434  Sterimol/L: 14.0807 
 
 Surface and Volume Properties
  Accessible surface: 577.577  Positive charged surface: 351.978  Negative charged surface: 225.599  Volume: 304.75
  Hydrophobic surface: 456.167  Hydrophilic surface: 121.41
 
 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.