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


CHEMBRIDGE-ZINC00476423

 MMsINC code: MMs00629369
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S=C1N(CC)C(=O)/C(/N1C)=C\c1ccccc1O
InChI:   InChI=1/C13H14N2O2S/c1-3-15-12(17)10(14(2)13(15)18)8-9-6-4-5-7-11(9)16/h4-8,16H,3H2,1-2H3/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)=73.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -3.70493  SlogP: 1.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705488  Sterimol/B1: 2.36272  Sterimol/B2: 3.76579  Sterimol/B3: 4.08489
  Sterimol/B4: 5.33434  Sterimol/L: 14.2204 
 
 Surface and Volume Properties
  Accessible surface: 459.472  Positive charged surface: 273.939  Negative charged surface: 185.533  Volume: 244.75
  Hydrophobic surface: 292.369  Hydrophilic surface: 167.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.