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


CHEMBRIDGE-ZINC00342069

 MMsINC code: MMs00608736
Type: Neutral
Formula: C18H14N2O2S
SMILES:   S=C(Nc1ccccc1O)NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H14N2O2S/c21-16-11-4-3-10-15(16)19-18(23)20-17(22)14-9-5-7-12-6-1-2-8-13(12)14/h1-11,21H,(H2,19,20,22,23)

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)=145.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.388 g/mol  logS: -6.33429  SlogP: 3.6722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199814  Sterimol/B1: 2.9842  Sterimol/B2: 3.16227  Sterimol/B3: 3.22228
  Sterimol/B4: 6.77368  Sterimol/L: 17.0749 
 
 Surface and Volume Properties
  Accessible surface: 550.056  Positive charged surface: 287.983  Negative charged surface: 251.413  Volume: 295.25
  Hydrophobic surface: 408.031  Hydrophilic surface: 142.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.