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ENAMINE-ZINC02652487

 MMsINC code: MMs01276361
Type: Neutral
Formula: C24H26N2O4S
SMILES:   S(=O)(=O)(NCCC(=O)NC(c1ccccc1)c1ccccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C24H26N2O4S/c1-2-30-21-13-15-22(16-14-21)31(28,29)25-18-17-23(27)26-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,24-25H,2,17-18H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.548 g/mol  logS: -5.19074  SlogP: 3.755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707386  Sterimol/B1: 3.22435  Sterimol/B2: 3.66095  Sterimol/B3: 5.1762
  Sterimol/B4: 9.48442  Sterimol/L: 20.3552 
 
 Surface and Volume Properties
  Accessible surface: 759.413  Positive charged surface: 438.128  Negative charged surface: 321.285  Volume: 415.625
  Hydrophobic surface: 613.868  Hydrophilic surface: 145.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.