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PUBCHEM-ZINC06176214

 MMsINC code: MMs03582315
Type: Neutral
Formula: C8H20S2+2
SMILES:   [S+](C(C([S+](C)C)C)C)(C)C
InChI:   InChI=1/C8H20S2/c1-7(9(3)4)8(2)10(5)6/h7-8H,1-6H3/q+2/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.38 g/mol  logS: -1.96796  SlogP: 1.5192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201643  Sterimol/B1: 2.26961  Sterimol/B2: 3.46908  Sterimol/B3: 3.7372
  Sterimol/B4: 6.44434  Sterimol/L: 10.688 
 
 Surface and Volume Properties
  Accessible surface: 383.551  Positive charged surface: 272.834  Negative charged surface: 110.717  Volume: 197.375
  Hydrophobic surface: 251.178  Hydrophilic surface: 132.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.