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PUBCHEM-ZINC05759214

 MMsINC code: MMs03373201
Type: Neutral
Formula: C20H28O3S
SMILES:   S(O)(=O)(=O)c1c2c(c(cc1)CCC(C)C)c(ccc2)CCC(C)C
InChI:   InChI=1/C20H28O3S/c1-14(2)8-10-16-6-5-7-18-19(24(21,22)23)13-12-17(20(16)18)11-9-15(3)4/h5-7,12-15H,8-11H2,1-4H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=123.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.507 g/mol  logS: -8.38243  SlogP: 4.69794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665426  Sterimol/B1: 2.29965  Sterimol/B2: 4.68673  Sterimol/B3: 4.72452
  Sterimol/B4: 7.95601  Sterimol/L: 14.9512 
 
 Surface and Volume Properties
  Accessible surface: 591.54  Positive charged surface: 328.598  Negative charged surface: 252.585  Volume: 342.5
  Hydrophobic surface: 400.935  Hydrophilic surface: 190.605
 
 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


MMs03373202
PUBCHEM-ZINC05759214