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


ENAMINE-ZINC02647754

 MMsINC code: MMs01273326
Type: Neutral
Formula: C13H11N3S
SMILES:   s1cccc1-c1nn(cc1N)-c1ccccc1
InChI:   InChI=1/C13H11N3S/c14-11-9-16(10-5-2-1-3-6-10)15-13(11)12-7-4-8-17-12/h1-9H,14H2

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)=57.4813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -3.2774  SlogP: 3.183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00966487  Sterimol/B1: 2.58563  Sterimol/B2: 3.01574  Sterimol/B3: 3.47309
  Sterimol/B4: 5.80007  Sterimol/L: 15.0848 
 
 Surface and Volume Properties
  Accessible surface: 453.234  Positive charged surface: 223.209  Negative charged surface: 230.024  Volume: 230.625
  Hydrophobic surface: 370.915  Hydrophilic surface: 82.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.