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


PUBCHEM-ZINC05520824

 MMsINC code: MMs03296007
Type: Neutral
Formula: C14H10N4S2
SMILES:   s1c2c(nc1SCn1nnc3c1cccc3)cccc2
InChI:   InChI=1/C14H10N4S2/c1-3-7-12-10(5-1)16-17-18(12)9-19-14-15-11-6-2-4-8-13(11)20-14/h1-8H,9H2

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)=50.4238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.394 g/mol  logS: -4.85876  SlogP: 4.0572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478935  Sterimol/B1: 3.24082  Sterimol/B2: 3.87201  Sterimol/B3: 3.9917
  Sterimol/B4: 5.48645  Sterimol/L: 16.7392 
 
 Surface and Volume Properties
  Accessible surface: 510.676  Positive charged surface: 225.431  Negative charged surface: 285.245  Volume: 262
  Hydrophobic surface: 374.261  Hydrophilic surface: 136.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.