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PUBCHEM-ZINC01170120

 MMsINC code: MMs02782362
Type: Neutral
Formula: C28H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1)C
InChI:   InChI=1/C28H26N2O4S/c1-35(32,33)30(26-10-6-3-7-11-26)20-22-12-14-24(15-13-22)28(31)29-25-16-18-27(19-17-25)34-21-23-8-4-2-5-9-23/h2-19H,20-21H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.592 g/mol  logS: -6.85461  SlogP: 6.0169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466973  Sterimol/B1: 2.41339  Sterimol/B2: 3.14378  Sterimol/B3: 5.88095
  Sterimol/B4: 7.88658  Sterimol/L: 23.1858 
 
 Surface and Volume Properties
  Accessible surface: 790.671  Positive charged surface: 426.883  Negative charged surface: 363.788  Volume: 462
  Hydrophobic surface: 673.445  Hydrophilic surface: 117.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.