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ENAMINE-ZINC06114797

 MMsINC code: MMs01658364
Type: Neutral
Formula: C22H20N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NCCc1ccccc1)=O
InChI:   InChI=1/C22H20N2O4S/c25-20(23-12-11-16-6-2-1-3-7-16)15-28-22(27)17-8-4-9-18(14-17)24-21(26)19-10-5-13-29-19/h1-10,13-14H,11-12,15H2,(H,23,25)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -5.54521  SlogP: 3.51607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165006  Sterimol/B1: 3.57327  Sterimol/B2: 3.83425  Sterimol/B3: 4.89637
  Sterimol/B4: 5.24212  Sterimol/L: 24.9192 
 
 Surface and Volume Properties
  Accessible surface: 730.947  Positive charged surface: 395.607  Negative charged surface: 335.34  Volume: 380.875
  Hydrophobic surface: 598.209  Hydrophilic surface: 132.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.