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


IFLAB-ZINC04032452

 MMsINC code: MMs02007863
Type: Tautomer
Formula: C13H12N4S
SMILES:   S(Cc1cc(ccc1)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H12N4S/c1-9-3-2-4-10(5-9)6-18-13-11-12(15-7-14-11)16-8-17-13/h2-5,7-8H,6H2,1H3,(H,14,15,16,17)

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)=47.7512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.333 g/mol  logS: -5.04642  SlogP: 3.22002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909848  Sterimol/B1: 2.45891  Sterimol/B2: 2.56111  Sterimol/B3: 5.03544
  Sterimol/B4: 5.3824  Sterimol/L: 14.8671 
 
 Surface and Volume Properties
  Accessible surface: 483.749  Positive charged surface: 328.583  Negative charged surface: 155.166  Volume: 240.125
  Hydrophobic surface: 339.773  Hydrophilic surface: 143.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs02007862
IFLAB-ZINC04032452