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


IFLAB-ZINC00946266

 MMsINC code: MMs01981455
Type: Neutral
Formula: C20H18N2O2S
SMILES:   s1cccc1CC(=O)N\N=C\c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C20H18N2O2S/c23-20(13-19-10-5-11-25-19)22-21-14-17-8-4-9-18(12-17)24-15-16-6-2-1-3-7-16/h1-12,14H,13,15H2,(H,22,23)/b21-14+

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)=99.0067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.442 g/mol  logS: -5.22457  SlogP: 4.28627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255668  Sterimol/B1: 2.41702  Sterimol/B2: 3.61599  Sterimol/B3: 3.87125
  Sterimol/B4: 6.14793  Sterimol/L: 22.4304 
 
 Surface and Volume Properties
  Accessible surface: 661.037  Positive charged surface: 360.98  Negative charged surface: 300.057  Volume: 336.75
  Hydrophobic surface: 573.91  Hydrophilic surface: 87.127
 
 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


MMs01981456
IFLAB-ZINC00946266