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


NCID-ZINC01599999

 MMsINC code: MMs02253203
Type: Neutral
Formula: C12H7NO5S
SMILES:   s1cccc1C(=O)c1ccc([N+](=O)[O-])cc1C(O)=O
InChI:   InChI=1/C12H7NO5S/c14-11(10-2-1-5-19-10)8-4-3-7(13(17)18)6-9(8)12(15)16/h1-6H,(H,15,16)

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)=67.6729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.256 g/mol  logS: -4.02399  SlogP: 2.5855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122211  Sterimol/B1: 3.5951  Sterimol/B2: 3.83291  Sterimol/B3: 4.59229
  Sterimol/B4: 5.53391  Sterimol/L: 13.7269 
 
 Surface and Volume Properties
  Accessible surface: 444.991  Positive charged surface: 171.225  Negative charged surface: 273.766  Volume: 221.625
  Hydrophobic surface: 256.291  Hydrophilic surface: 188.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02253204
NCID-ZINC01599999