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


ASINEX-ZINC00167342

 MMsINC code: MMs00083461
Type: Neutral
Formula: C16H12N2S2
SMILES:   s1c2c(nc1CCc1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C16H12N2S2/c1-3-7-13-11(5-1)17-15(19-13)9-10-16-18-12-6-2-4-8-14(12)20-16/h1-8H,9-10H2

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)=46.4233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.418 g/mol  logS: -4.28314  SlogP: 4.69114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122789  Sterimol/B1: 2.62368  Sterimol/B2: 2.82385  Sterimol/B3: 2.89969
  Sterimol/B4: 5.11441  Sterimol/L: 18.1335 
 
 Surface and Volume Properties
  Accessible surface: 534.329  Positive charged surface: 278.924  Negative charged surface: 255.405  Volume: 268.625
  Hydrophobic surface: 495.486  Hydrophilic surface: 38.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.