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


NCID-ZINC01725141

 MMsINC code: MMs02349025
Type: Neutral
Formula: C8H7NO7S
SMILES:   S(O)(=O)(=O)c1cc([N+](=O)[O-])c(cc1)C(OC)=O
InChI:   InChI=1/C8H7NO7S/c1-16-8(10)6-3-2-5(17(13,14)15)4-7(6)9(11)12/h2-4H,1H3,(H,13,14,15)

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)=51.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.21 g/mol  logS: -2.60691  SlogP: 0.0624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432373  Sterimol/B1: 2.66057  Sterimol/B2: 3.12282  Sterimol/B3: 3.32053
  Sterimol/B4: 5.90199  Sterimol/L: 12.8071 
 
 Surface and Volume Properties
  Accessible surface: 412.027  Positive charged surface: 190.511  Negative charged surface: 221.516  Volume: 188.375
  Hydrophobic surface: 193.237  Hydrophilic surface: 218.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02349026
NCID-ZINC01725141