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MAYBRIDGE-ZINC02151718

 MMsINC code: MMs02158797
Type: Neutral
Formula: C19H16OS2
SMILES:   s1c2c(cccc2)c(C)c1\C=C\C(Sc1ccc(cc1)C)=O
InChI:   InChI=1/C19H16OS2/c1-13-7-9-15(10-8-13)21-19(20)12-11-17-14(2)16-5-3-4-6-18(16)22-17/h3-12H,1-2H3/b12-11+

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Potential Energy
Epot(MMFF94)=66.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -7.35505  SlogP: 5.85024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269134  Sterimol/B1: 3.36296  Sterimol/B2: 3.53616  Sterimol/B3: 3.79234
  Sterimol/B4: 5.20127  Sterimol/L: 19.568 
 
 Surface and Volume Properties
  Accessible surface: 582.153  Positive charged surface: 279.906  Negative charged surface: 296.411  Volume: 313.5
  Hydrophobic surface: 520.972  Hydrophilic surface: 61.181
 
 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.