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PUBCHEM-ZINC01096368

 MMsINC code: MMs02769090
Type: Neutral
Formula: C26H30N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCc1ccc(OC)cc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C26H30N2O4S/c1-19-14-20(2)26(21(3)15-19)33(30,31)28(17-23-8-6-5-7-9-23)18-25(29)27-16-22-10-12-24(32-4)13-11-22/h5-15H,16-18H2,1-4H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.602 g/mol  logS: -5.85205  SlogP: 4.66056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716239  Sterimol/B1: 2.14144  Sterimol/B2: 2.43435  Sterimol/B3: 5.49711
  Sterimol/B4: 13.669  Sterimol/L: 18.2462 
 
 Surface and Volume Properties
  Accessible surface: 744.479  Positive charged surface: 462.116  Negative charged surface: 282.363  Volume: 452
  Hydrophobic surface: 660.072  Hydrophilic surface: 84.407
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.