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


CHEMSTAR-ZINC00187918

 MMsINC code: MMs01073534
Type: Neutral
Formula: C15H14N2O6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14N2O6S/c18-15(19)10-14(11-4-2-1-3-5-11)16-24(22,23)13-8-6-12(7-9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)/t14-/m0/s1

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)=40.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -3.65875  SlogP: 2.1846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270724  Sterimol/B1: 2.47164  Sterimol/B2: 4.25201  Sterimol/B3: 4.85614
  Sterimol/B4: 7.97329  Sterimol/L: 13.149 
 
 Surface and Volume Properties
  Accessible surface: 536.445  Positive charged surface: 240.222  Negative charged surface: 296.223  Volume: 291
  Hydrophobic surface: 304.126  Hydrophilic surface: 232.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01073535
CHEMSTAR-ZINC00187918