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PUBCHEM-ZINC05688329

 MMsINC code: MMs03348854
Type: Neutral
Formula: C24H54N2O2S+2
SMILES:   S(=O)(=O)(CCCCCC[N+](CC)(CC)CC)CCCCCC[N+](CC)(CC)CC
InChI:   InChI=1/C24H54N2O2S/c1-7-25(8-2,9-3)21-17-13-15-19-23-29(27,28)24-20-16-14-18-22-26(10-4,11-5)12-6/h7-24H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.774 g/mol  logS: -2.81415  SlogP: 5.275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180871  Sterimol/B1: 2.37457  Sterimol/B2: 3.0531  Sterimol/B3: 4.09115
  Sterimol/B4: 7.27259  Sterimol/L: 27.3923 
 
 Surface and Volume Properties
  Accessible surface: 828.228  Positive charged surface: 617.789  Negative charged surface: 210.438  Volume: 486.375
  Hydrophobic surface: 610.508  Hydrophilic surface: 217.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.