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ENAMINE-ZINC05257060

 MMsINC code: MMs01602511
Type: Neutral
Formula: C6H5NO4S
SMILES:   S(O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C6H5NO4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.175 g/mol  logS: -2.37466  SlogP: 0.6097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299374  Sterimol/B1: 2.32966  Sterimol/B2: 2.71538  Sterimol/B3: 3.22242
  Sterimol/B4: 4.85253  Sterimol/L: 11.3357 
 
 Surface and Volume Properties
  Accessible surface: 335.595  Positive charged surface: 142.789  Negative charged surface: 192.806  Volume: 139.75
  Hydrophobic surface: 143.921  Hydrophilic surface: 191.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01602512
ENAMINE-ZINC05257060