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PUBCHEM-ZINC06592232

 MMsINC code: MMs03811026
Type: Neutral
Formula: C18H40NO2S2+
SMILES:   S(SCC[N+](CCCCC)(CCCCC)CCCCC)(=O)(=O)C
InChI:   InChI=1/C18H40NO2S2/c1-5-8-11-14-19(15-12-9-6-2,16-13-10-7-3)17-18-22-23(4,20)21/h5-18H2,1-4H3/q+1

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Potential Energy
Epot(MMFF94)=79.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.655 g/mol  logS: -5.25128  SlogP: 5.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107797  Sterimol/B1: 2.11831  Sterimol/B2: 5.60783  Sterimol/B3: 5.85062
  Sterimol/B4: 8.08334  Sterimol/L: 16.1746 
 
 Surface and Volume Properties
  Accessible surface: 674.642  Positive charged surface: 464.085  Negative charged surface: 210.557  Volume: 388.875
  Hydrophobic surface: 497.978  Hydrophilic surface: 176.664
 
 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.