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PUBCHEM-ZINC00284433

 MMsINC code: MMs02650367
Type: Neutral
Formula: C6H8O2S2
SMILES:   s1c(ccc1S(=O)(=O)C)C
InChI:   InChI=1/C6H8O2S2/c1-5-3-4-6(9-5)10(2,7)8/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.26 g/mol  logS: -1.80397  SlogP: 1.46002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987767  Sterimol/B1: 2.82465  Sterimol/B2: 2.87052  Sterimol/B3: 3.66355
  Sterimol/B4: 4.22199  Sterimol/L: 10.9655 
 
 Surface and Volume Properties
  Accessible surface: 339.921  Positive charged surface: 154.187  Negative charged surface: 185.734  Volume: 146.125
  Hydrophobic surface: 272.178  Hydrophilic surface: 67.743
 
 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.