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


ASINEX-ZINC04713031

 MMsINC code: MMs00362481
Type: Neutral
Formula: C14H11NO3S
SMILES:   s1c(ccc1C)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11NO3S/c1-10-2-9-14(19-10)13(16)8-5-11-3-6-12(7-4-11)15(17)18/h2-9H,1H3/b8-5+

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)=69.8914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -4.8738  SlogP: 3.86082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00303329  Sterimol/B1: 2.19389  Sterimol/B2: 2.51221  Sterimol/B3: 2.59805
  Sterimol/B4: 6.44189  Sterimol/L: 16.7557 
 
 Surface and Volume Properties
  Accessible surface: 495.258  Positive charged surface: 197.225  Negative charged surface: 298.033  Volume: 247.375
  Hydrophobic surface: 377.657  Hydrophilic surface: 117.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.