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PUBCHEM-ZINC01109337

MMsINC code: MMs02771798

Type: Neutral
Formula: C24H24N2O6S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccc(OCC(=O)Nc2ccc(cc2)C(OCC)=O)cc1
InChI:   InChI=1/C24H24N2O6S/c1-2-31-24(28)19-8-10-20(11-9-19)26-23(27)17-32-21-12-14-22(15-13-21)33(29,30)25-16-18-6-4-3-5-7-18/h3-15,25H,2,16-17H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.1837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.53 g/mol  logS: -5.74651  SlogP: 3.6257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236404  Sterimol/B1: 3.09803  Sterimol/B2: 3.59736  Sterimol/B3: 3.81286
  Sterimol/B4: 7.34435  Sterimol/L: 25.9175 
 
 Surface and Volume Properties
  Accessible surface: 799.155  Positive charged surface: 462.681  Negative charged surface: 336.474  Volume: 427.375
  Hydrophobic surface: 597.738  Hydrophilic surface: 201.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.