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PUBCHEM-ZINC02509801

 MMsINC code: MMs02890877
Type: Neutral
Formula: C8H20NO2S2+
SMILES:   S(SCCCC[N+](C)(C)C)(=O)(=O)C
InChI:   InChI=1/C8H20NO2S2/c1-9(2,3)7-5-6-8-12-13(4,10)11/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.385 g/mol  logS: -0.97656  SlogP: 1.1656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11551  Sterimol/B1: 2.19453  Sterimol/B2: 2.39082  Sterimol/B3: 4.6284
  Sterimol/B4: 5.09909  Sterimol/L: 13.2398 
 
 Surface and Volume Properties
  Accessible surface: 442.926  Positive charged surface: 317.783  Negative charged surface: 125.143  Volume: 217
  Hydrophobic surface: 281.981  Hydrophilic surface: 160.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.