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


CHEMBRIDGE-ZINC02872623

 MMsINC code: MMs00730584
Type: Neutral
Formula: C14H12N2O5S
SMILES:   s1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])c1C(OC)=O
InChI:   InChI=1/C14H12N2O5S/c1-21-14(18)13-10(6-7-22-13)15-12(17)8-9-4-2-3-5-11(9)16(19)20/h2-7H,8H2,1H3,(H,15,17)

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)=92.9753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.325 g/mol  logS: -4.39497  SlogP: 2.62407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945035  Sterimol/B1: 2.12833  Sterimol/B2: 4.03494  Sterimol/B3: 5.00182
  Sterimol/B4: 7.2294  Sterimol/L: 16.3885 
 
 Surface and Volume Properties
  Accessible surface: 524.736  Positive charged surface: 273.761  Negative charged surface: 250.975  Volume: 269.375
  Hydrophobic surface: 404.193  Hydrophilic surface: 120.543
 
 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: no related molecules available.