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NCID-ZINC01710879

 MMsINC code: MMs02338064
Type: Neutral
Formula: C6H3NO6S
SMILES:   S1(Oc2cc([N+](=O)[O-])ccc2O1)(=O)=O
InChI:   InChI=1/C6H3NO6S/c8-7(9)4-1-2-5-6(3-4)13-14(10,11)12-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.157 g/mol  logS: -2.75972  SlogP: 0.6108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354146  Sterimol/B1: 2.57434  Sterimol/B2: 3.00034  Sterimol/B3: 3.35934
  Sterimol/B4: 4.84784  Sterimol/L: 11.6369 
 
 Surface and Volume Properties
  Accessible surface: 337.147  Positive charged surface: 94.4111  Negative charged surface: 242.736  Volume: 142.125
  Hydrophobic surface: 132.521  Hydrophilic surface: 204.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.