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PUBCHEM-ZINC03123095

 MMsINC code: MMs02997079
Type: Neutral
Formula: C12H8N2O8S
SMILES:   S(Oc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H8N2O8S/c15-12-10(13(16)17)6-8(7-11(12)14(18)19)22-23(20,21)9-4-2-1-3-5-9/h1-7,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.268 g/mol  logS: -4.70072  SlogP: 1.9763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874806  Sterimol/B1: 2.87411  Sterimol/B2: 3.5872  Sterimol/B3: 4.0797
  Sterimol/B4: 6.40023  Sterimol/L: 13.6166 
 
 Surface and Volume Properties
  Accessible surface: 475.726  Positive charged surface: 172.91  Negative charged surface: 302.816  Volume: 250.75
  Hydrophobic surface: 224.794  Hydrophilic surface: 250.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.