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PUBCHEM-ZINC02864593

 MMsINC code: MMs02946025
Type: Ionized
Formula: C21H14N2O7S-2
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc(ccc1)C(=O)Nc1ccccc1C(=O)
[O-]
InChI:   InChI=1/C21H16N2O7S/c24-19(22-18-7-2-1-6-17(18)21(27)28)14-4-3-5-16(12-14)31(29,30)23-15-10-8-13(9-11-15)20(25)26/h1-12,23H,(H,22,24)(H,25,26)(H,27,28)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.416 g/mol  logS: -5.47641  SlogP: 0.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163785  Sterimol/B1: 3.33171  Sterimol/B2: 5.74105  Sterimol/B3: 6.09482
  Sterimol/B4: 6.54151  Sterimol/L: 16.1597 
 
 Surface and Volume Properties
  Accessible surface: 652.787  Positive charged surface: 273.826  Negative charged surface: 378.96  Volume: 367.625
  Hydrophobic surface: 371.946  Hydrophilic surface: 280.841
 
 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: 1
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Parent related molecule:


MMs02946024
PUBCHEM-ZINC02864593