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PUBCHEM-ZINC01995245

 MMsINC code: MMs02838490
Type: Neutral
Formula: C10H8O6S2
SMILES:   S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)cc2)ccc1
InChI:   InChI=1/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.3 g/mol  logS: -3.3629  SlogP: 0.2018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373221  Sterimol/B1: 2.44514  Sterimol/B2: 2.95238  Sterimol/B3: 3.28641
  Sterimol/B4: 6.63494  Sterimol/L: 12.8767 
 
 Surface and Volume Properties
  Accessible surface: 431.494  Positive charged surface: 156.561  Negative charged surface: 263.862  Volume: 208.875
  Hydrophobic surface: 198.606  Hydrophilic surface: 232.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02838491
PUBCHEM-ZINC01995245