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ENAMINE-ZINC05129926

 MMsINC code: MMs01591982
Type: Neutral
Formula: C18H14N2S
SMILES:   s1c2c(nc1/C(=C/c1ccc(cc1)CC)/C#N)cccc2
InChI:   InChI=1/C18H14N2S/c1-2-13-7-9-14(10-8-13)11-15(12-19)18-20-16-5-3-4-6-17(16)21-18/h3-11H,2H2,1H3/b15-11+

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Potential Energy
Epot(MMFF94)=77.0858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.39 g/mol  logS: -5.52519  SlogP: 4.92285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196082  Sterimol/B1: 2.30917  Sterimol/B2: 3.84682  Sterimol/B3: 3.85077
  Sterimol/B4: 4.686  Sterimol/L: 18.3182 
 
 Surface and Volume Properties
  Accessible surface: 544.132  Positive charged surface: 286.812  Negative charged surface: 257.319  Volume: 286.5
  Hydrophobic surface: 437.363  Hydrophilic surface: 106.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.