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ENAMINE-ZINC03459409

 MMsINC code: MMs01456229
Type: Neutral
Formula: C25H24N2O5S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1)C(OCC(=O)N1CCc2c1cccc2)=O
InChI:   InChI=1/C25H24N2O5S/c1-2-27(21-11-4-3-5-12-21)33(30,31)22-13-8-10-20(17-22)25(29)32-18-24(28)26-16-15-19-9-6-7-14-23(19)26/h3-14,17H,2,15-16,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.542 g/mol  logS: -5.90555  SlogP: 3.64787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370029  Sterimol/B1: 2.46549  Sterimol/B2: 3.08551  Sterimol/B3: 5.54687
  Sterimol/B4: 7.27233  Sterimol/L: 21.052 
 
 Surface and Volume Properties
  Accessible surface: 735.762  Positive charged surface: 413.007  Negative charged surface: 322.755  Volume: 425.125
  Hydrophobic surface: 586.101  Hydrophilic surface: 149.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.