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


ENAMINE-ZINC03289225

 MMsINC code: MMs01352249
Type: Neutral
Formula: C21H16N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccccc1Cc1ccccc1
InChI:   InChI=1/C21H16N2OS/c24-21(17-10-11-19-20(13-17)25-14-22-19)23-18-9-5-4-8-16(18)12-15-6-2-1-3-7-15/h1-11,13-14H,12H2,(H,23,24)

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)=97.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.438 g/mol  logS: -5.84291  SlogP: 5.13937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973675  Sterimol/B1: 2.30961  Sterimol/B2: 2.3776  Sterimol/B3: 5.02874
  Sterimol/B4: 9.36747  Sterimol/L: 15.6442 
 
 Surface and Volume Properties
  Accessible surface: 575.977  Positive charged surface: 304.276  Negative charged surface: 271.7  Volume: 328.875
  Hydrophobic surface: 495.568  Hydrophilic surface: 80.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.