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


PUBCHEM-ZINC05610753

 MMsINC code: MMs03323515
Type: Neutral
Formula: C12H12ClN3OS
SMILES:   Clc1ccc(cc1)/C(=N\NC=1SC(C)C(=O)N=1)/C
InChI:   InChI=1/C12H12ClN3OS/c1-7(9-3-5-10(13)6-4-9)15-16-12-14-11(17)8(2)18-12/h3-6,8H,1-2H3,(H,14,16,17)/b15-7-/t8-/m1/s1

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)=69.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.767 g/mol  logS: -4.81667  SlogP: 2.6715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394768  Sterimol/B1: 2.40536  Sterimol/B2: 3.51611  Sterimol/B3: 4.67789
  Sterimol/B4: 5.94233  Sterimol/L: 14.299 
 
 Surface and Volume Properties
  Accessible surface: 502.7  Positive charged surface: 235.805  Negative charged surface: 266.895  Volume: 247.625
  Hydrophobic surface: 345.953  Hydrophilic surface: 156.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.