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PUBCHEM-ZINC02000964

 MMsINC code: MMs02843256
Type: Neutral
Formula: C12H18O2S
SMILES:   S(C(C(=O)CCC)CC)c1ccoc1C
InChI:   InChI=1/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=29.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.34 g/mol  logS: -3.903  SlogP: 3.82792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126474  Sterimol/B1: 3.30248  Sterimol/B2: 3.33864  Sterimol/B3: 3.53598
  Sterimol/B4: 7.66865  Sterimol/L: 13.1617 
 
 Surface and Volume Properties
  Accessible surface: 466.886  Positive charged surface: 284.558  Negative charged surface: 182.328  Volume: 232.5
  Hydrophobic surface: 374.426  Hydrophilic surface: 92.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.