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ENAMINE-ZINC03214471

 MMsINC code: MMs01308938
Type: Neutral
Formula: C25H27N3O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)Nc1ccccc1N1CCOCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C25H27N3O5S/c1-2-33-19-11-13-20(14-12-19)34(30,31)27-22-8-4-3-7-21(22)25(29)26-23-9-5-6-10-24(23)28-15-17-32-18-16-28/h3-14,27H,2,15-18H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.573 g/mol  logS: -5.61319  SlogP: 3.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233292  Sterimol/B1: 2.04099  Sterimol/B2: 4.38502  Sterimol/B3: 6.61487
  Sterimol/B4: 10.0125  Sterimol/L: 15.0652 
 
 Surface and Volume Properties
  Accessible surface: 762.018  Positive charged surface: 490.022  Negative charged surface: 271.996  Volume: 443.5
  Hydrophobic surface: 617.841  Hydrophilic surface: 144.177
 
 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.