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NCID-ZINC01866983

 MMsINC code: MMs02375426
Type: Neutral
Formula: C12H10O6S2
SMILES:   S(O)(=O)(=O)c1ccc(cc1)-c1ccc(S(O)(=O)=O)cc1
InChI:   InChI=1/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.338 g/mol  logS: -3.9114  SlogP: 0.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216484  Sterimol/B1: 2.35431  Sterimol/B2: 2.42214  Sterimol/B3: 3.23418
  Sterimol/B4: 4.83329  Sterimol/L: 15.9818 
 
 Surface and Volume Properties
  Accessible surface: 483.443  Positive charged surface: 172.889  Negative charged surface: 299.482  Volume: 241.375
  Hydrophobic surface: 241.845  Hydrophilic surface: 241.598
 
 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


MMs02375427
NCID-ZINC01866983