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PUBCHEM-ZINC06175461

 MMsINC code: MMs03581595
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8793 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: 0.293423  Sterimol/B1: 2.2774  Sterimol/B2: 2.3161  Sterimol/B3: 5.15652
  Sterimol/B4: 5.26582  Sterimol/L: 10.4655 
 
 Surface and Volume Properties
  Accessible surface: 387.533  Positive charged surface: 269.126  Negative charged surface: 118.407  Volume: 197.5
  Hydrophobic surface: 246.816  Hydrophilic surface: 140.717
 
 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.