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CHEMBRIDGE-ZINC04956789

 MMsINC code: MMs00815428
Type: Neutral
Formula: C20H16O2S
SMILES:   s1cccc1C(O)C#CC(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H16O2S/c21-18(19-12-7-15-23-19)13-14-20(22,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-12,15,18,21-22H/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=75.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.412 g/mol  logS: -5.22407  SlogP: 4.12801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184485  Sterimol/B1: 2.97675  Sterimol/B2: 3.40753  Sterimol/B3: 4.61106
  Sterimol/B4: 8.5944  Sterimol/L: 14.7459 
 
 Surface and Volume Properties
  Accessible surface: 581.024  Positive charged surface: 292.773  Negative charged surface: 288.251  Volume: 314
  Hydrophobic surface: 499.787  Hydrophilic surface: 81.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.