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PUBCHEM-ZINC06051329

 MMsINC code: MMs03515856
Type: Neutral
Formula: C18H40NO2S2+
SMILES:   S(=S)(OC)(=O)CCCCC[N+](CCCC)(CCCC)CCCC
InChI:   InChI=1/C18H40NO2S2/c1-5-8-14-19(15-9-6-2,16-10-7-3)17-12-11-13-18-23(20,22)21-4/h5-18H2,1-4H3/q+1/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=104.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.655 g/mol  logS: -4.71497  SlogP: 4.6815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057913  Sterimol/B1: 2.37609  Sterimol/B2: 2.9234  Sterimol/B3: 3.5771
  Sterimol/B4: 12.2689  Sterimol/L: 19.7755 
 
 Surface and Volume Properties
  Accessible surface: 703.964  Positive charged surface: 507.554  Negative charged surface: 196.41  Volume: 388.25
  Hydrophobic surface: 530.876  Hydrophilic surface: 173.088
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.