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CHEMBRIDGE-ZINC04837656

 MMsINC code: MMs00796553
Type: Neutral
Formula: C19H14N2OS
SMILES:   s1cc(nc1/C(=C\c1ccc(O)cc1)/C#N)-c1ccc(cc1)C
InChI:   InChI=1/C19H14N2OS/c1-13-2-6-15(7-3-13)18-12-23-19(21-18)16(11-20)10-14-4-8-17(22)9-5-14/h2-10,12,22H,1H3/b16-10+

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Potential Energy
Epot(MMFF94)=84.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.4 g/mol  logS: -5.22772  SlogP: 4.8883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116569  Sterimol/B1: 2.5967  Sterimol/B2: 2.84244  Sterimol/B3: 2.92491
  Sterimol/B4: 6.05712  Sterimol/L: 19.0086 
 
 Surface and Volume Properties
  Accessible surface: 573.889  Positive charged surface: 291.087  Negative charged surface: 282.801  Volume: 304.875
  Hydrophobic surface: 454.623  Hydrophilic surface: 119.266
 
 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.