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PUBCHEM-ZINC05113807

 MMsINC code: MMs03201935
Type: Neutral
Formula: C8H19O3S2+
SMILES:   [S+](CCO)(CCO)CCSCCO
InChI:   InChI=1/C8H19O3S2/c9-1-4-12-5-8-13(6-2-10)7-3-11/h9-11H,1-8H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.369 g/mol  logS: -0.8363  SlogP: -0.6852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560497  Sterimol/B1: 2.50231  Sterimol/B2: 3.42717  Sterimol/B3: 3.55715
  Sterimol/B4: 5.18974  Sterimol/L: 16.0661 
 
 Surface and Volume Properties
  Accessible surface: 467.682  Positive charged surface: 358.011  Negative charged surface: 109.671  Volume: 218.125
  Hydrophobic surface: 259.184  Hydrophilic surface: 208.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.