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PUBCHEM-ZINC01851699

 MMsINC code: MMs02825958
Type: Neutral
Formula: C16H38N2S+2
SMILES:   S(CC[N+](CC)(CC)CC)CC[N+](CC)(CC)CC
InChI:   InChI=1/C16H38N2S/c1-7-17(8-2,9-3)13-15-19-16-14-18(10-4,11-5)12-6/h7-16H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.56 g/mol  logS: -2.0807  SlogP: 3.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505365  Sterimol/B1: 2.37509  Sterimol/B2: 3.04571  Sterimol/B3: 3.38212
  Sterimol/B4: 7.27258  Sterimol/L: 17.4365 
 
 Surface and Volume Properties
  Accessible surface: 573.963  Positive charged surface: 428.314  Negative charged surface: 145.649  Volume: 334.375
  Hydrophobic surface: 386.662  Hydrophilic surface: 187.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.