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PUBCHEM-ZINC05113151

 MMsINC code: MMs03201499
Type: Ionized
Formula: C8H21N2O3S2+
SMILES:   S(S(=O)(=O)[O-])CC[NH2+]CCCCCC[NH3+]
InChI:   InChI=1/C8H20N2O3S2/c9-5-3-1-2-4-6-10-7-8-14-15(11,12)13/h10H,1-9H2,(H,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=-7.50567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.399 g/mol  logS: -1.00301  SlogP: -1.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306252  Sterimol/B1: 3.08121  Sterimol/B2: 3.107  Sterimol/B3: 3.29985
  Sterimol/B4: 4.42726  Sterimol/L: 18.2656 
 
 Surface and Volume Properties
  Accessible surface: 508.597  Positive charged surface: 350.162  Negative charged surface: 158.435  Volume: 234.5
  Hydrophobic surface: 243.267  Hydrophilic surface: 265.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 2
  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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Parent related molecule:


MMs03201498
PUBCHEM-ZINC05113151