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


PUBCHEM-ZINC05370071

 MMsINC code: MMs03249853
Type: Neutral
Formula: C11H9NO2S
SMILES:   S1CC(=O)N=C1CC(=O)c1ccccc1
InChI:   InChI=1/C11H9NO2S/c13-9(8-4-2-1-3-5-8)6-11-12-10(14)7-15-11/h1-5H,6-7H2

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)=52.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.264 g/mol  logS: -3.58182  SlogP: 1.9313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117885  Sterimol/B1: 2.38177  Sterimol/B2: 2.38333  Sterimol/B3: 3.71012
  Sterimol/B4: 3.9319  Sterimol/L: 13.794 
 
 Surface and Volume Properties
  Accessible surface: 415.687  Positive charged surface: 218.302  Negative charged surface: 197.385  Volume: 198
  Hydrophobic surface: 272.626  Hydrophilic surface: 143.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.