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PUBCHEM-ZINC06024065

 MMsINC code: MMs03498830
Type: Ionized
Formula: C14H9N2O4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C#N)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C14H10N2O4S/c15-9-10-5-1-3-7-12(10)16-21(19,20)13-8-4-2-6-11(13)14(17)18/h1-8,16H,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.302 g/mol  logS: -3.6275  SlogP: 0.722584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255778  Sterimol/B1: 2.71944  Sterimol/B2: 3.17882  Sterimol/B3: 5.62391
  Sterimol/B4: 6.67997  Sterimol/L: 11.2129 
 
 Surface and Volume Properties
  Accessible surface: 468.607  Positive charged surface: 191.609  Negative charged surface: 276.998  Volume: 254.625
  Hydrophobic surface: 277.841  Hydrophilic surface: 190.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03498829
PUBCHEM-ZINC06024065