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PUBCHEM-ZINC05114621

 MMsINC code: MMs03202864
Type: Neutral
Formula: C13H18O2S
SMILES:   S1C(\C=C(/C=C)\C)(CC)C(=O)C(CC)=C1O
InChI:   InChI=1/C13H18O2S/c1-5-9(4)8-13(7-3)11(14)10(6-2)12(15)16-13/h5,8,15H,1,6-7H2,2-4H3/b9-8-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=82.6513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -4.31897  SlogP: 3.763  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212226  Sterimol/B1: 2.12844  Sterimol/B2: 3.86016  Sterimol/B3: 3.99569
  Sterimol/B4: 6.68072  Sterimol/L: 11.0263 
 
 Surface and Volume Properties
  Accessible surface: 455.411  Positive charged surface: 277.554  Negative charged surface: 177.857  Volume: 239.5
  Hydrophobic surface: 287.274  Hydrophilic surface: 168.137
 
 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


MMs03202865
PUBCHEM-ZINC05114621