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


ASINEX-ZINC00154830

 MMsINC code: MMs00083092
Type: Neutral
Formula: C14H12N2S
SMILES:   s1c2c(nc1-c1cc(N)c(cc1)C)cccc2
InChI:   InChI=1/C14H12N2S/c1-9-6-7-10(8-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3

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)=59.4585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.33 g/mol  logS: -4.637  SlogP: 3.85392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00363265  Sterimol/B1: 2.19328  Sterimol/B2: 2.51219  Sterimol/B3: 3.37124
  Sterimol/B4: 4.80194  Sterimol/L: 14.916 
 
 Surface and Volume Properties
  Accessible surface: 461.284  Positive charged surface: 255.737  Negative charged surface: 205.546  Volume: 232.75
  Hydrophobic surface: 383.971  Hydrophilic surface: 77.313
 
 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.