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NCID-ZINC01669723

 MMsINC code: MMs02305777
Type: Ionized
Formula: C10H6O6S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(cc(S(=O)(=O)[O-])cc2)cc1
InChI:   InChI=1/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.284 g/mol  logS: -3.50594  SlogP: 0.648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287519  Sterimol/B1: 2.52891  Sterimol/B2: 3.22671  Sterimol/B3: 3.22732
  Sterimol/B4: 5.93729  Sterimol/L: 13.2328 
 
 Surface and Volume Properties
  Accessible surface: 421.836  Positive charged surface: 104.296  Negative charged surface: 306.468  Volume: 205.375
  Hydrophobic surface: 193.259  Hydrophilic surface: 228.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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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Parent related molecule:


MMs02305776
NCID-ZINC01669723