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ENAMINE-ZINC03431184

 MMsINC code: MMs01437700
Type: Neutral
Formula: C25H24N2O7S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC(=O)Nc1ccccc1C(=O)C)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C25H24N2O7S/c1-3-33-18-12-14-19(15-13-18)35(31,32)27-23-11-7-5-9-21(23)25(30)34-16-24(29)26-22-10-6-4-8-20(22)17(2)28/h4-15,27H,3,16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.54 g/mol  logS: -6.11474  SlogP: 3.8842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110668  Sterimol/B1: 2.05159  Sterimol/B2: 2.91001  Sterimol/B3: 7.51178
  Sterimol/B4: 10.0744  Sterimol/L: 18.8103 
 
 Surface and Volume Properties
  Accessible surface: 789.981  Positive charged surface: 458.344  Negative charged surface: 331.638  Volume: 442.5
  Hydrophobic surface: 593.889  Hydrophilic surface: 196.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.