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PUBCHEM-ZINC05978130

 MMsINC code: MMs03473481
Type: Neutral
Formula: C22H48NO2S2+
SMILES:   S(=S)(OC)(=O)CCC[N+](CCCCCC)(CCCCCC)CCCCCC
InChI:   InChI=1/C22H48NO2S2/c1-5-8-11-14-18-23(19-15-12-9-6-2,20-16-13-10-7-3)21-17-22-27(24,26)25-4/h5-22H2,1-4H3/q+1/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=100.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.763 g/mol  logS: -7.40275  SlogP: 6.2419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697154  Sterimol/B1: 3.03376  Sterimol/B2: 3.41251  Sterimol/B3: 9.64111
  Sterimol/B4: 10.1126  Sterimol/L: 19.6284 
 
 Surface and Volume Properties
  Accessible surface: 824.564  Positive charged surface: 616.633  Negative charged surface: 207.932  Volume: 459.875
  Hydrophobic surface: 651.177  Hydrophilic surface: 173.387
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.