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NCID-ZINC01624301

 MMsINC code: MMs02271358
Type: Neutral
Formula: C14H11NO6S
SMILES:   S(=O)(=O)(Cc1ccc(cc1[N+](=O)[O-])C(O)=O)c1ccccc1
InChI:   InChI=1/C14H11NO6S/c16-14(17)10-6-7-11(13(8-10)15(18)19)9-22(20,21)12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.309 g/mol  logS: -4.0531  SlogP: 2.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281365  Sterimol/B1: 2.66698  Sterimol/B2: 3.67749  Sterimol/B3: 3.7537
  Sterimol/B4: 5.31946  Sterimol/L: 16.3812 
 
 Surface and Volume Properties
  Accessible surface: 494.485  Positive charged surface: 224.402  Negative charged surface: 270.083  Volume: 261.75
  Hydrophobic surface: 294.052  Hydrophilic surface: 200.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02271359
NCID-ZINC01624301