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


NCID-ZINC01619650

 MMsINC code: MMs02268071
Type: Neutral
Formula: C13H11NO4S
SMILES:   S(=O)(=O)(c1ccccc1[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C13H11NO4S/c1-10-6-8-11(9-7-10)19(17,18)13-5-3-2-4-12(13)14(15)16/h2-9H,1H3

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)=113.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -4.61358  SlogP: 2.73602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160688  Sterimol/B1: 2.47384  Sterimol/B2: 3.65656  Sterimol/B3: 4.98817
  Sterimol/B4: 5.53559  Sterimol/L: 13.0675 
 
 Surface and Volume Properties
  Accessible surface: 450.204  Positive charged surface: 200.711  Negative charged surface: 249.493  Volume: 235.75
  Hydrophobic surface: 349.205  Hydrophilic surface: 100.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.