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PUBCHEM-ZINC06500829

 MMsINC code: MMs03770112
Type: Neutral
Formula: C24H36N2O6S2
SMILES:   S(=O)(=O)(NCCCCCCNS(=O)(=O)c1ccc(OCCC)cc1)c1ccc(OCCC)cc1
InChI:   InChI=1/C24H36N2O6S2/c1-3-19-31-21-9-13-23(14-10-21)33(27,28)25-17-7-5-6-8-18-26-34(29,30)24-15-11-22(12-16-24)32-20-4-2/h9-16,25-26H,3-8,17-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.692 g/mol  logS: -4.82098  SlogP: 4.0814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987708  Sterimol/B1: 2.60905  Sterimol/B2: 3.2706  Sterimol/B3: 8.01088
  Sterimol/B4: 9.06014  Sterimol/L: 23.7619 
 
 Surface and Volume Properties
  Accessible surface: 902.583  Positive charged surface: 582.546  Negative charged surface: 320.037  Volume: 481.875
  Hydrophobic surface: 677.245  Hydrophilic surface: 225.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.