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


PUBCHEM-ZINC02170064

 MMsINC code: MMs02879780
Type: Neutral
Formula: C15H13NO3S
SMILES:   S(=O)(=O)(\C(=C/OCC)\C#N)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H13NO3S/c1-2-19-11-15(10-16)20(17,18)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,2H2,1H3/b15-11-

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)=57.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -4.46701  SlogP: 3.01498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648289  Sterimol/B1: 2.94918  Sterimol/B2: 3.17136  Sterimol/B3: 4.24826
  Sterimol/B4: 7.64949  Sterimol/L: 14.3439 
 
 Surface and Volume Properties
  Accessible surface: 512.298  Positive charged surface: 260.163  Negative charged surface: 241.2  Volume: 264.375
  Hydrophobic surface: 372.19  Hydrophilic surface: 140.108
 
 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.