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PUBCHEM-ZINC03026269

 MMsINC code: MMs02982147
Type: Neutral
Formula: C25H26N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)CC(OCC)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C25H26N2O5S/c1-3-32-25(29)17-20-9-13-23(14-10-20)27(18-21-7-5-4-6-8-21)33(30,31)24-15-11-22(12-16-24)26-19(2)28/h4-16H,3,17-18H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.558 g/mol  logS: -5.87006  SlogP: 4.41247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0507797  Sterimol/B1: 2.40786  Sterimol/B2: 2.91609  Sterimol/B3: 4.75003
  Sterimol/B4: 11.3995  Sterimol/L: 21.3035 
 
 Surface and Volume Properties
  Accessible surface: 771.108  Positive charged surface: 477.573  Negative charged surface: 293.535  Volume: 439.375
  Hydrophobic surface: 617.817  Hydrophilic surface: 153.291
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.