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PUBCHEM-ZINC06398016

 MMsINC code: MMs03706909
Type: Neutral
Formula: C15H34NO2S2+
SMILES:   S(=S)(OC)(=O)CC[N+](CCCC)(CCCC)CCCC
InChI:   InChI=1/C15H34NO2S2/c1-5-8-11-16(12-9-6-2,13-10-7-3)14-15-20(17,19)18-4/h5-15H2,1-4H3/q+1/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.574 g/mol  logS: -4.10966  SlogP: 3.5112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116235  Sterimol/B1: 2.37406  Sterimol/B2: 3.06197  Sterimol/B3: 3.98772
  Sterimol/B4: 12.2691  Sterimol/L: 15.9431 
 
 Surface and Volume Properties
  Accessible surface: 605.752  Positive charged surface: 427.992  Negative charged surface: 177.76  Volume: 335.75
  Hydrophobic surface: 439.573  Hydrophilic surface: 166.179
 
 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.