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


ASINEX-ZINC00529035

 MMsINC code: MMs00138159
Type: Neutral
Formula: C16H13N3OS
SMILES:   s1c2CCCc2c2c1ncnc2NC(=O)c1ccccc1
InChI:   InChI=1/C16H13N3OS/c20-15(10-5-2-1-3-6-10)19-14-13-11-7-4-8-12(11)21-16(13)18-9-17-14/h1-3,5-6,9H,4,7-8H2,(H,17,18,19,20)

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)=79.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -5.40751  SlogP: 3.43224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144912  Sterimol/B1: 2.60336  Sterimol/B2: 2.9016  Sterimol/B3: 3.47793
  Sterimol/B4: 7.85719  Sterimol/L: 14.4266 
 
 Surface and Volume Properties
  Accessible surface: 501.131  Positive charged surface: 295.63  Negative charged surface: 199.965  Volume: 269.625
  Hydrophobic surface: 394.206  Hydrophilic surface: 106.925
 
 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.