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PUBCHEM-ZINC05821121

 MMsINC code: MMs03400149
Type: Neutral
Formula: C20H28O3S
SMILES:   S(O)(=O)(=O)c1c2c(cc(CCCCC)c1CCCCC)cccc2
InChI:   InChI=1/C20H28O3S/c1-3-5-7-11-16-15-17-12-9-10-14-19(17)20(24(21,22)23)18(16)13-8-6-4-2/h9-10,12,14-15H,3-8,11,13H2,1-2H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=68.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.507 g/mol  logS: -8.06898  SlogP: 4.98614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108353  Sterimol/B1: 2.17462  Sterimol/B2: 4.03385  Sterimol/B3: 4.05201
  Sterimol/B4: 10.6716  Sterimol/L: 15.1927 
 
 Surface and Volume Properties
  Accessible surface: 616.007  Positive charged surface: 393.474  Negative charged surface: 213.649  Volume: 348.75
  Hydrophobic surface: 483.517  Hydrophilic surface: 132.49
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03400150
PUBCHEM-ZINC05821121