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PUBCHEM-ZINC05818948

 MMsINC code: MMs03398120
Type: Neutral
Formula: C20H28O3S
SMILES:   S(O)(=O)(=O)c1c2c(cc(C(CC)(C)C)c1C(CC)(C)C)cccc2
InChI:   InChI=1/C20H28O3S/c1-7-19(3,4)16-13-14-11-9-10-12-15(14)18(24(21,22)23)17(16)20(5,6)8-2/h9-13H,7-8H2,1-6H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=985.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.507 g/mol  logS: -8.06898  SlogP: 4.896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140114  Sterimol/B1: 2.54431  Sterimol/B2: 3.22936  Sterimol/B3: 4.01072
  Sterimol/B4: 8.1847  Sterimol/L: 12.8304 
 
 Surface and Volume Properties
  Accessible surface: 522.043  Positive charged surface: 299.775  Negative charged surface: 210.612  Volume: 323.75
  Hydrophobic surface: 369.153  Hydrophilic surface: 152.89
 
 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


MMs03398121
PUBCHEM-ZINC05818948