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PUBCHEM-ZINC06513691

 MMsINC code: MMs03777653
Type: Ionized
Formula: C13H8NO4S-
SMILES:   s1cccc1/C(=C/c1ccccc1[N+](=O)[O-])/C(=O)[O-]
InChI:   InChI=1/C13H9NO4S/c15-13(16)10(12-6-3-7-19-12)8-9-4-1-2-5-11(9)14(17)18/h1-8H,(H,15,16)/p-1/b10-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -4.49494  SlogP: 1.9468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735672  Sterimol/B1: 2.4381  Sterimol/B2: 2.60946  Sterimol/B3: 4.79022
  Sterimol/B4: 6.24699  Sterimol/L: 13.8091 
 
 Surface and Volume Properties
  Accessible surface: 453.119  Positive charged surface: 165.387  Negative charged surface: 287.732  Volume: 234
  Hydrophobic surface: 319.398  Hydrophilic surface: 133.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03777652
PUBCHEM-ZINC06513691