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PUBCHEM-ZINC02882892

 MMsINC code: MMs02953039
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCCc1ccc(OC)cc1)c1ccc(OCc2ccccc2)cc1)C
InChI:   InChI=1/C25H28N2O5S/c1-31-23-12-8-20(9-13-23)16-17-26-25(28)18-27(33(2,29)30)22-10-14-24(15-11-22)32-19-21-6-4-3-5-7-21/h3-15H,16-19H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -5.16904  SlogP: 3.66547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487349  Sterimol/B1: 2.40881  Sterimol/B2: 3.1226  Sterimol/B3: 4.86819
  Sterimol/B4: 11.4381  Sterimol/L: 22.0471 
 
 Surface and Volume Properties
  Accessible surface: 799.717  Positive charged surface: 489.875  Negative charged surface: 309.843  Volume: 445.875
  Hydrophobic surface: 680.136  Hydrophilic surface: 119.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.