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ENAMINE-ZINC05787909

 MMsINC code: MMs01638719
Type: Neutral
Formula: C22H14N2S
SMILES:   s1c2c(nc1/C(=C/c1ccc(cc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C22H14N2S/c23-15-19(22-24-20-8-4-5-9-21(20)25-22)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H/b19-14+

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Potential Energy
Epot(MMFF94)=108.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.434 g/mol  logS: -6.96243  SlogP: 6.02748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00767074  Sterimol/B1: 2.58253  Sterimol/B2: 3.12844  Sterimol/B3: 3.9008
  Sterimol/B4: 4.58063  Sterimol/L: 20.4567 
 
 Surface and Volume Properties
  Accessible surface: 598.104  Positive charged surface: 276.312  Negative charged surface: 311.725  Volume: 327.625
  Hydrophobic surface: 513.639  Hydrophilic surface: 84.465
 
 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.