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PUBCHEM-ZINC02037216

 MMsINC code: MMs02861761
Type: Neutral
Formula: C20H28O3S
SMILES:   S(OCC)(=O)(=O)c1cc(cc2c1ccc(c2)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C20H28O3S/c1-8-23-24(21,22)18-13-16(20(5,6)7)12-14-11-15(19(2,3)4)9-10-17(14)18/h9-13H,8H2,1-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.507 g/mol  logS: -8.02438  SlogP: 5.16  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125132  Sterimol/B1: 2.23372  Sterimol/B2: 2.49428  Sterimol/B3: 5.72974
  Sterimol/B4: 10.0924  Sterimol/L: 13.7309 
 
 Surface and Volume Properties
  Accessible surface: 605.21  Positive charged surface: 370.174  Negative charged surface: 225.693  Volume: 346.5
  Hydrophobic surface: 415.973  Hydrophilic surface: 189.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.