logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03590666

 MMsINC code: MMs03017977
Type: Neutral
Formula: C11H9N3O5S
SMILES:   S(=O)(=O)(n1cccc1C(=O)N)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H9N3O5S/c12-11(15)9-5-3-7-13(9)20(18,19)10-6-2-1-4-8(10)14(16)17/h1-7H,(H2,12,15)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=91.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.275 g/mol  logS: -2.96433  SlogP: 0.7322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221138  Sterimol/B1: 2.51489  Sterimol/B2: 4.76915  Sterimol/B3: 5.23476
  Sterimol/B4: 5.27203  Sterimol/L: 11.4053 
 
 Surface and Volume Properties
  Accessible surface: 426.776  Positive charged surface: 193.311  Negative charged surface: 233.465  Volume: 227.625
  Hydrophobic surface: 229.689  Hydrophilic surface: 197.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.