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


PUBCHEM-ZINC03130161

 MMsINC code: MMs02998306
Type: Neutral
Formula: C8H10ClN5S
SMILES:   Clc1cnc(nc1)NNC(=S)NCC=C
InChI:   InChI=1/C8H10ClN5S/c1-2-3-10-8(15)14-13-7-11-4-6(9)5-12-7/h2,4-5H,1,3H2,(H2,10,14,15)(H,11,12,13)

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)=27.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.722 g/mol  logS: -2.89567  SlogP: 1.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172047  Sterimol/B1: 2.28467  Sterimol/B2: 2.87825  Sterimol/B3: 3.14859
  Sterimol/B4: 6.51928  Sterimol/L: 15.6198 
 
 Surface and Volume Properties
  Accessible surface: 460.652  Positive charged surface: 243.828  Negative charged surface: 216.824  Volume: 211
  Hydrophobic surface: 249.395  Hydrophilic surface: 211.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.