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


ACROSORGANICS-ZINC04262218

 MMsINC code: MMs00017333
Type: Neutral
Formula: C6H6N2O4S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)

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)=15.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.19 g/mol  logS: -2.40172  SlogP: 0.2422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847119  Sterimol/B1: 2.52934  Sterimol/B2: 2.94566  Sterimol/B3: 3.09731
  Sterimol/B4: 6.31396  Sterimol/L: 10.9348 
 
 Surface and Volume Properties
  Accessible surface: 350.514  Positive charged surface: 132.428  Negative charged surface: 218.086  Volume: 152.75
  Hydrophobic surface: 136.872  Hydrophilic surface: 213.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00017334
ACROSORGANICS-ZINC04262218