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


ASINEX-ZINC00793469

 MMsINC code: MMs00165862
Type: Neutral
Formula: C16H11NO5S
SMILES:   S\1c2c(cccc2)C(=O)/C/1=C\c1ccc(O)c(OC)c1[N+](=O)[O-]
InChI:   InChI=1/C16H11NO5S/c1-22-16-11(18)7-6-9(14(16)17(20)21)8-13-15(19)10-4-2-3-5-12(10)23-13/h2-8,18H,1H3/b13-8+

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)=111.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.332 g/mol  logS: -5.08225  SlogP: 3.6385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0361433  Sterimol/B1: 3.34273  Sterimol/B2: 3.50597  Sterimol/B3: 4.22458
  Sterimol/B4: 4.85075  Sterimol/L: 16.428 
 
 Surface and Volume Properties
  Accessible surface: 525.606  Positive charged surface: 274.155  Negative charged surface: 251.451  Volume: 278.75
  Hydrophobic surface: 338.91  Hydrophilic surface: 186.696
 
 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.