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ENAMINE-ZINC05068740

 MMsINC code: MMs01582092
Type: Neutral
Formula: C19H16N2S
SMILES:   s1c2c(nc1/C(=C/c1ccc(cc1)C(C)C)/C#N)cccc2
InChI:   InChI=1/C19H16N2S/c1-13(2)15-9-7-14(8-10-15)11-16(12-20)19-21-17-5-3-4-6-18(17)22-19/h3-11,13H,1-2H3/b16-11+

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Potential Energy
Epot(MMFF94)=83.8766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.417 g/mol  logS: -6.04041  SlogP: 5.48388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239607  Sterimol/B1: 2.49058  Sterimol/B2: 3.34931  Sterimol/B3: 4.28114
  Sterimol/B4: 5.33919  Sterimol/L: 18.3918 
 
 Surface and Volume Properties
  Accessible surface: 573.987  Positive charged surface: 311.601  Negative charged surface: 262.387  Volume: 302.875
  Hydrophobic surface: 449.858  Hydrophilic surface: 124.129
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.