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OTAVA-ZINC05376283

 MMsINC code: MMs02595752
Type: Neutral
Formula: C18H16N2OS
SMILES:   S\1\C(=C/c2ccc(cc2)C)\C(=O)N/C/1=N\c1ccc(cc1)C
InChI:   InChI=1/C18H16N2OS/c1-12-3-7-14(8-4-12)11-16-17(21)20-18(22-16)19-15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,19,20,21)/b16-11-

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Potential Energy
Epot(MMFF94)=76.1727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -5.95713  SlogP: 4.19504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429882  Sterimol/B1: 2.16508  Sterimol/B2: 2.64891  Sterimol/B3: 3.52616
  Sterimol/B4: 9.79351  Sterimol/L: 14.2081 
 
 Surface and Volume Properties
  Accessible surface: 565.444  Positive charged surface: 320.629  Negative charged surface: 244.814  Volume: 299.75
  Hydrophobic surface: 454.396  Hydrophilic surface: 111.048
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.