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PUBCHEM-ZINC06757102

 MMsINC code: MMs03852831
Type: Neutral
Formula: C16H36NO2S2+
SMILES:   S(=S)(OC)(=O)CCC[N+](CCCC)(CCCC)CCCC
InChI:   InChI=1/C16H36NO2S2/c1-5-8-12-17(13-9-6-2,14-10-7-3)15-11-16-21(18,20)19-4/h5-16H2,1-4H3/q+1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=101.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.601 g/mol  logS: -4.31143  SlogP: 3.9013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870252  Sterimol/B1: 3.12368  Sterimol/B2: 3.34248  Sterimol/B3: 7.28529
  Sterimol/B4: 7.35807  Sterimol/L: 17.2736 
 
 Surface and Volume Properties
  Accessible surface: 633.838  Positive charged surface: 451.182  Negative charged surface: 182.656  Volume: 355.25
  Hydrophobic surface: 464.583  Hydrophilic surface: 169.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.