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PUBCHEM-ZINC06088936

 MMsINC code: MMs03534838
Type: Ionized
Formula: C22H16N2O7S-2
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1cc(ccc1C)C(=O)Nc1ccccc1C(=O
)[O-]
InChI:   InChI=1/C22H18N2O7S/c1-13-9-10-14(20(25)23-18-8-3-2-7-17(18)22(28)29)12-19(13)32(30,31)24-16-6-4-5-15(11-16)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27)(H,28,29)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.443 g/mol  logS: -5.63688  SlogP: 0.77512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167825  Sterimol/B1: 2.38452  Sterimol/B2: 4.35653  Sterimol/B3: 5.87324
  Sterimol/B4: 8.86976  Sterimol/L: 16.5864 
 
 Surface and Volume Properties
  Accessible surface: 664.318  Positive charged surface: 283.226  Negative charged surface: 381.092  Volume: 386.75
  Hydrophobic surface: 394.39  Hydrophilic surface: 269.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  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: 0
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Parent related molecule:


MMs03534837
PUBCHEM-ZINC06088936