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


ASINEX-ZINC00276190

 MMsINC code: MMs00106055
Type: Neutral
Formula: C13H14N2S
SMILES:   s1c2CC(CCc2nc1N)c1ccccc1
InChI:   InChI=1/C13H14N2S/c14-13-15-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,15)/t10-/m0/s1

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)=34.4871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -3.00757  SlogP: 2.99774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951428  Sterimol/B1: 3.36837  Sterimol/B2: 3.48924  Sterimol/B3: 3.66876
  Sterimol/B4: 4.37225  Sterimol/L: 14.7441 
 
 Surface and Volume Properties
  Accessible surface: 445.608  Positive charged surface: 282.152  Negative charged surface: 163.456  Volume: 224.75
  Hydrophobic surface: 350.753  Hydrophilic surface: 94.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.