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PUBCHEM-ZINC00481708

 MMsINC code: MMs02690363
Type: Neutral
Formula: C7H6O2S2
SMILES:   S1(=O)c2c(S(=O)C1)cccc2
InChI:   InChI=1/C7H6O2S2/c8-10-5-11(9)7-4-2-1-3-6(7)10/h1-4H,5H2/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: -1.81956  SlogP: 0.8729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593934  Sterimol/B1: 2.86117  Sterimol/B2: 3.03582  Sterimol/B3: 3.4483
  Sterimol/B4: 4.62306  Sterimol/L: 9.93365 
 
 Surface and Volume Properties
  Accessible surface: 330.289  Positive charged surface: 188.986  Negative charged surface: 141.304  Volume: 147.875
  Hydrophobic surface: 204.39  Hydrophilic surface: 125.899
 
 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


MMs02690364
PUBCHEM-ZINC00481708