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PUBCHEM-ZINC03132719

 MMsINC code: MMs02999223
Type: Neutral
Formula: C14H22O2S
SMILES:   S(=O)(=O)(C(CCCCCC)C)c1ccccc1
InChI:   InChI=1/C14H22O2S/c1-3-4-5-7-10-13(2)17(15,16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=31.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.394 g/mol  logS: -4.44264  SlogP: 3.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471487  Sterimol/B1: 3.14306  Sterimol/B2: 3.15817  Sterimol/B3: 3.65626
  Sterimol/B4: 5.37943  Sterimol/L: 17.0392 
 
 Surface and Volume Properties
  Accessible surface: 511.791  Positive charged surface: 329.542  Negative charged surface: 182.249  Volume: 262.25
  Hydrophobic surface: 425.699  Hydrophilic surface: 86.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.