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


PUBCHEM-ZINC00367386

 MMsINC code: MMs02664703
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S=C1N\C(=C\c2ccccc2O)\C(=O)N1CC=C
InChI:   InChI=1/C13H12N2O2S/c1-2-7-15-12(17)10(14-13(15)18)8-9-5-3-4-6-11(9)16/h2-6,8,16H,1,7H2,(H,14,18)/b10-8-

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)=55.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.743  SlogP: 1.6358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421953  Sterimol/B1: 2.39306  Sterimol/B2: 4.03579  Sterimol/B3: 4.4416
  Sterimol/B4: 4.73088  Sterimol/L: 14.5917 
 
 Surface and Volume Properties
  Accessible surface: 477.133  Positive charged surface: 247.303  Negative charged surface: 229.83  Volume: 241.25
  Hydrophobic surface: 257.259  Hydrophilic surface: 219.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.