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CHEMBLOCK-ZINC04481936

 MMsINC code: MMs00553540
Type: Neutral
Formula: C16H14OS2
SMILES:   s1cccc1\C=C\1/CCC\C(=C\c2sccc2)\C/1=O
InChI:   InChI=1/C16H14OS2/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2/b12-10+,13-11+

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Potential Energy
Epot(MMFF94)=118.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.419 g/mol  logS: -4.52975  SlogP: 5.0296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022066  Sterimol/B1: 2.39111  Sterimol/B2: 3.74239  Sterimol/B3: 4.00864
  Sterimol/B4: 4.20438  Sterimol/L: 16.8146 
 
 Surface and Volume Properties
  Accessible surface: 499.394  Positive charged surface: 235.317  Negative charged surface: 264.077  Volume: 264.75
  Hydrophobic surface: 465.867  Hydrophilic surface: 33.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.