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OTAVA-ZINC05553427

 MMsINC code: MMs02601438
Type: Ionized
Formula: C14H8O6S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(cc1)cc1cc(S(=O)(=O)[O-])ccc1c2
InChI:   InChI=1/C14H10O6S2/c15-21(16,17)13-3-1-9-5-12-8-14(22(18,19)20)4-2-10(12)6-11(9)7-13/h1-8H,(H,15,16,17)(H,18,19,20)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.344 g/mol  logS: -5.38382  SlogP: 1.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153735  Sterimol/B1: 2.55695  Sterimol/B2: 3.21598  Sterimol/B3: 3.22905
  Sterimol/B4: 6.21478  Sterimol/L: 15.8049 
 
 Surface and Volume Properties
  Accessible surface: 492.683  Positive charged surface: 128.184  Negative charged surface: 342.356  Volume: 255.5
  Hydrophobic surface: 262.622  Hydrophilic surface: 230.061
 
 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:


MMs02601437
OTAVA-ZINC05553427