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ALFAAESAR-ZINC05227232

 MMsINC code: MMs00025671
Type: Ionized
Formula: C19H11Cl2O5S-
SMILES:   ClC1=C\C(\C=CC1=O)=C(/c1ccccc1S(=O)(=O)[O-])\c1cc(Cl)c(O)cc1
InChI:   InChI=1/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/p-1/b19-12+

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Potential Energy
Epot(MMFF94)=88.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.264 g/mol  logS: -6.46793  SlogP: 3.93939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.31299  Sterimol/B1: 3.01661  Sterimol/B2: 3.20726  Sterimol/B3: 6.78296
  Sterimol/B4: 9.27133  Sterimol/L: 12.3326 
 
 Surface and Volume Properties
  Accessible surface: 579.442  Positive charged surface: 201.089  Negative charged surface: 377.784  Volume: 338.375
  Hydrophobic surface: 410.926  Hydrophilic surface: 168.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs00025670
ALFAAESAR-ZINC05227232