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PUBCHEM-ZINC02387206

 MMsINC code: MMs02886647
Type: Neutral
Formula: C6H14O2S2
SMILES:   S(SCCCCC)(=O)(=O)C
InChI:   InChI=1/C6H14O2S2/c1-3-4-5-6-9-10(2,7)8/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.49468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.308 g/mol  logS: -2.36493  SlogP: 1.8694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114475  Sterimol/B1: 2.63729  Sterimol/B2: 2.65418  Sterimol/B3: 3.9726
  Sterimol/B4: 4.39718  Sterimol/L: 12.1082 
 
 Surface and Volume Properties
  Accessible surface: 381.729  Positive charged surface: 225.224  Negative charged surface: 156.505  Volume: 171.375
  Hydrophobic surface: 256.215  Hydrophilic surface: 125.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.