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NIH-ZINC04001636

 MMsINC code: MMs02526494
Type: Neutral
Formula: C25H33N3O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCOCC1)C(=O)NC1CCCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C25H33N3O5S/c1-32-21-9-11-22(12-10-21)34(30,31)27-23-18-19(8-13-24(23)28-14-16-33-17-15-28)25(29)26-20-6-4-2-3-5-7-20/h8-13,18,20,27H,2-7,14-17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.621 g/mol  logS: -5.44848  SlogP: 3.7852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124784  Sterimol/B1: 2.26645  Sterimol/B2: 2.26728  Sterimol/B3: 7.23116
  Sterimol/B4: 12.0016  Sterimol/L: 17.2155 
 
 Surface and Volume Properties
  Accessible surface: 761.622  Positive charged surface: 544.114  Negative charged surface: 217.507  Volume: 453.625
  Hydrophobic surface: 624.013  Hydrophilic surface: 137.609
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.