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PUBCHEM-ZINC00885037

 MMsINC code: MMs02741244
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCc1ccccc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H28N2O5S/c1-31-23-14-13-22(17-24(23)32-2)33(29,30)27(16-15-20-9-5-3-6-10-20)19-25(28)26-18-21-11-7-4-8-12-21/h3-14,17H,15-16,18-19H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -5.16904  SlogP: 3.51997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107024  Sterimol/B1: 2.31604  Sterimol/B2: 2.58622  Sterimol/B3: 6.14301
  Sterimol/B4: 12.2856  Sterimol/L: 18.0958 
 
 Surface and Volume Properties
  Accessible surface: 777.84  Positive charged surface: 504.669  Negative charged surface: 273.171  Volume: 442.75
  Hydrophobic surface: 676.746  Hydrophilic surface: 101.094
 
 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.