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PUBCHEM-ZINC03627334

 MMsINC code: MMs03026178
Type: Neutral
Formula: C16H18O3S
SMILES:   S(O)(=O)(=O)c1c(cccc1CCCC)-c1ccccc1
InChI:   InChI=1/C16H18O3S/c1-2-3-8-14-11-7-12-15(16(14)20(17,18)19)13-9-5-4-6-10-13/h4-7,9-12H,2-3,8H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=74.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.383 g/mol  logS: -5.56746  SlogP: 3.37717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765977  Sterimol/B1: 2.38157  Sterimol/B2: 2.87336  Sterimol/B3: 4.55515
  Sterimol/B4: 7.1759  Sterimol/L: 14.6154 
 
 Surface and Volume Properties
  Accessible surface: 500.067  Positive charged surface: 288.729  Negative charged surface: 208.029  Volume: 274.5
  Hydrophobic surface: 405.539  Hydrophilic surface: 94.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03026179
PUBCHEM-ZINC03627334