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ASINEX-ZINC03177451

 MMsINC code: MMs00287744
Type: Neutral
Formula: C18H14S2
SMILES:   s1cccc1\C=C\c1ccc(cc1)\C=C\c1sccc1
InChI:   InChI=1/C18H14S2/c1-3-17(19-13-1)11-9-15-5-7-16(8-6-15)10-12-18-4-2-14-20-18/h1-14H/b11-9+,12-10+

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Potential Energy
Epot(MMFF94)=73.3984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -5.49278  SlogP: 6.1504  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.72912e-07  Sterimol/B1: 2.18636  Sterimol/B2: 2.19261  Sterimol/B3: 2.74951
  Sterimol/B4: 5.65318  Sterimol/L: 19.915 
 
 Surface and Volume Properties
  Accessible surface: 554.982  Positive charged surface: 223.213  Negative charged surface: 331.769  Volume: 293.5
  Hydrophobic surface: 554.982  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.