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


ENAMINE-ZINC02379782

 MMsINC code: MMs01250511
Type: Neutral
Formula: C16H14Cl2N4S
SMILES:   Clc1cc(Cl)ccc1CSc1nnc(n1N)-c1ccc(cc1)C
InChI:   InChI=1/C16H14Cl2N4S/c1-10-2-4-11(5-3-10)15-20-21-16(22(15)19)23-9-12-6-7-13(17)8-14(12)18/h2-8H,9,19H2,1H3

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)=65.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.288 g/mol  logS: -7.98251  SlogP: 4.83282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340184  Sterimol/B1: 3.62443  Sterimol/B2: 3.64466  Sterimol/B3: 4.09318
  Sterimol/B4: 4.77857  Sterimol/L: 20.2888 
 
 Surface and Volume Properties
  Accessible surface: 601.181  Positive charged surface: 272.452  Negative charged surface: 328.729  Volume: 317.125
  Hydrophobic surface: 478.682  Hydrophilic surface: 122.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.