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


PUBCHEM-ZINC02682770

 MMsINC code: MMs02909620
Type: Neutral
Formula: C12H14Cl4N4OS
SMILES:   Clc1ccc(nc1)NC(=S)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl
InChI:   InChI=1/C12H14Cl4N4OS/c1-6(2)9(21)19-10(12(14,15)16)20-11(22)18-8-4-3-7(13)5-17-8/h3-6,10H,1-2H3,(H,19,21)(H2,17,18,20,22)/t10-/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)=83.9233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.149 g/mol  logS: -5.3042  SlogP: 3.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124027  Sterimol/B1: 2.12482  Sterimol/B2: 3.29706  Sterimol/B3: 4.28695
  Sterimol/B4: 8.79164  Sterimol/L: 14.7068 
 
 Surface and Volume Properties
  Accessible surface: 596.444  Positive charged surface: 245.242  Negative charged surface: 351.203  Volume: 320.125
  Hydrophobic surface: 306.719  Hydrophilic surface: 289.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.