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


ASINEX-ZINC00301497

 MMsINC code: MMs00113923
Type: Neutral
Formula: C10H9NO2S
SMILES:   s1ccc(C)c1\C=C(/C#N)\C(OC)=O
InChI:   InChI=1/C10H9NO2S/c1-7-3-4-14-9(7)5-8(6-11)10(12)13-2/h3-5H,1-2H3/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)=52.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.253 g/mol  logS: -2.62653  SlogP: 2.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136576  Sterimol/B1: 1.969  Sterimol/B2: 2.37869  Sterimol/B3: 2.5118
  Sterimol/B4: 6.83175  Sterimol/L: 13.209 
 
 Surface and Volume Properties
  Accessible surface: 406.857  Positive charged surface: 228.436  Negative charged surface: 178.421  Volume: 191
  Hydrophobic surface: 307.922  Hydrophilic surface: 98.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.