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PUBCHEM-ZINC06693321

 MMsINC code: MMs03841060
Type: Neutral
Formula: C19H42NO2S2+
SMILES:   S(SCCCCCC[N+](CC(C)C)(CC(C)C)CC(C)C)(=O)(=O)C
InChI:   InChI=1/C19H42NO2S2/c1-17(2)14-20(15-18(3)4,16-19(5)6)12-10-8-9-11-13-23-24(7,21)22/h17-19H,8-16H2,1-7H3/q+1

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Potential Energy
Epot(MMFF94)=155.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.682 g/mol  logS: -3.57235  SlogP: 5.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156695  Sterimol/B1: 2.53582  Sterimol/B2: 3.11881  Sterimol/B3: 6.20819
  Sterimol/B4: 7.18072  Sterimol/L: 17.2783 
 
 Surface and Volume Properties
  Accessible surface: 679.928  Positive charged surface: 435.833  Negative charged surface: 244.095  Volume: 402.625
  Hydrophobic surface: 461.865  Hydrophilic surface: 218.063
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.