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PUBCHEM-ZINC05772556

 MMsINC code: MMs03382023
Type: Neutral
Formula: C20H12S
SMILES:   s1c2c(cc(cc2)C#Cc2ccccc2)c2c1cccc2
InChI:   InChI=1/C20H12S/c1-2-6-15(7-3-1)10-11-16-12-13-20-18(14-16)17-8-4-5-9-19(17)21-20/h1-9,12-14H

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Potential Energy
Epot(MMFF94)=56.5332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.382 g/mol  logS: -7.40169  SlogP: 5.45431  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.05794e-07  Sterimol/B1: 2.18333  Sterimol/B2: 2.18667  Sterimol/B3: 3.86884
  Sterimol/B4: 6.38782  Sterimol/L: 17.5068 
 
 Surface and Volume Properties
  Accessible surface: 545.582  Positive charged surface: 247.504  Negative charged surface: 286.956  Volume: 287.75
  Hydrophobic surface: 545.582  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.