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CHEMDIV-ZINC02912050

 MMsINC code: MMs00889575
Type: Neutral
Formula: C22H29N3O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCOCC1)C(=O)NCCCC)c1ccc(OC)cc1
InChI:   InChI=1/C22H29N3O5S/c1-3-4-11-23-22(26)17-5-10-21(25-12-14-30-15-13-25)20(16-17)24-31(27,28)19-8-6-18(29-2)7-9-19/h5-10,16,24H,3-4,11-15H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.556 g/mol  logS: -4.50632  SlogP: 2.8625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132063  Sterimol/B1: 3.34024  Sterimol/B2: 6.02151  Sterimol/B3: 6.27198
  Sterimol/B4: 8.2733  Sterimol/L: 17.4422 
 
 Surface and Volume Properties
  Accessible surface: 723.396  Positive charged surface: 512.511  Negative charged surface: 210.885  Volume: 416.625
  Hydrophobic surface: 553.832  Hydrophilic surface: 169.564
 
 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.