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CHEMBLOCK-ZINC04607083

 MMsINC code: MMs00561650
Type: Neutral
Formula: C13H14O3S
SMILES:   S(=O)(=O)(\C=C\C#CC(O)(C)C)c1ccccc1
InChI:   InChI=1/C13H14O3S/c1-13(2,14)10-6-7-11-17(15,16)12-8-4-3-5-9-12/h3-5,7-9,11,14H,1-2H3/b11-7+

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Potential Energy
Epot(MMFF94)=33.6455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.318 g/mol  logS: -3.17826  SlogP: 1.74831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936875  Sterimol/B1: 3.04896  Sterimol/B2: 3.85074  Sterimol/B3: 4.26805
  Sterimol/B4: 5.59735  Sterimol/L: 14.7991 
 
 Surface and Volume Properties
  Accessible surface: 501.503  Positive charged surface: 258.708  Negative charged surface: 242.794  Volume: 239.875
  Hydrophobic surface: 355.354  Hydrophilic surface: 146.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.