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


NCID-ZINC04774351

 MMsINC code: MMs02403753
Type: Neutral
Formula: C7H8N2O6S
SMILES:   S(O)(=O)(=O)c1cc(N)c(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H8N2O6S/c1-15-6-3-5(9(10)11)7(2-4(6)8)16(12,13)14/h2-3H,8H2,1H3,(H,12,13,14)

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)=46.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.215 g/mol  logS: -1.99644  SlogP: -0.1334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03831  Sterimol/B1: 2.56779  Sterimol/B2: 3.30284  Sterimol/B3: 4.41215
  Sterimol/B4: 5.54447  Sterimol/L: 12.0607 
 
 Surface and Volume Properties
  Accessible surface: 393.537  Positive charged surface: 208.916  Negative charged surface: 184.622  Volume: 182
  Hydrophobic surface: 152.389  Hydrophilic surface: 241.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02403754
NCID-ZINC04774351