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ALFAAESAR-ZINC05227232

 MMsINC code: MMs00025670
Type: Neutral
Formula: C19H12Cl2O5S
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)/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.272 g/mol  logS: -6.39641  SlogP: 3.71629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.317072  Sterimol/B1: 2.41081  Sterimol/B2: 2.60358  Sterimol/B3: 6.41577
  Sterimol/B4: 10.1839  Sterimol/L: 12.202 
 
 Surface and Volume Properties
  Accessible surface: 584.337  Positive charged surface: 227.502  Negative charged surface: 354.863  Volume: 335.75
  Hydrophobic surface: 411.9  Hydrophilic surface: 172.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00025671
ALFAAESAR-ZINC05227232