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PUBCHEM-ZINC01841284

 MMsINC code: MMs02821691
Type: Ionized
Formula: C21H14O6S2-2
SMILES:   S(=O)(=O)([O-])c1ccc2c(cccc2)c1Cc1c2c(ccc1S(=O)(=O)[O-])cccc
2
InChI:   InChI=1/C21H16O6S2/c22-28(23,24)20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)29(25,26)27/h1-12H,13H2,(H,22,23,24)(H,25,26,27)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.469 g/mol  logS: -7.18675  SlogP: 3.39197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.518261  Sterimol/B1: 2.28387  Sterimol/B2: 2.45077  Sterimol/B3: 7.7626
  Sterimol/B4: 8.06163  Sterimol/L: 12.2122 
 
 Surface and Volume Properties
  Accessible surface: 575.51  Positive charged surface: 208.272  Negative charged surface: 352.915  Volume: 350.875
  Hydrophobic surface: 387.668  Hydrophilic surface: 187.842
 
 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:


MMs02821690
PUBCHEM-ZINC01841284