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PUBCHEM-ZINC03132720

 MMsINC code: MMs02999224
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-/m0/s1

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Potential Energy
Epot(MMFF94)=32.6444 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: 0.0463726  Sterimol/B1: 3.12234  Sterimol/B2: 3.22475  Sterimol/B3: 3.69993
  Sterimol/B4: 5.50615  Sterimol/L: 16.9097 
 
 Surface and Volume Properties
  Accessible surface: 506.715  Positive charged surface: 328.325  Negative charged surface: 178.39  Volume: 263.5
  Hydrophobic surface: 420.631  Hydrophilic surface: 86.084
 
 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.