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


ASINEX-ZINC00342769

 MMsINC code: MMs00121365
Type: Neutral
Formula: C9H11NO2S
SMILES:   S(=O)(=O)(NC(C)=C)c1ccccc1
InChI:   InChI=1/C9H11NO2S/c1-8(2)10-13(11,12)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3

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)=45.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.258 g/mol  logS: -1.792  SlogP: 1.4985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210189  Sterimol/B1: 2.12435  Sterimol/B2: 3.68814  Sterimol/B3: 4.45968
  Sterimol/B4: 5.42177  Sterimol/L: 11.2637 
 
 Surface and Volume Properties
  Accessible surface: 377.332  Positive charged surface: 195.583  Negative charged surface: 181.75  Volume: 178.75
  Hydrophobic surface: 273.57  Hydrophilic surface: 103.762
 
 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.