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


IBS-ZINC02379579

 MMsINC code: MMs01847808
Type: Neutral
Formula: C16H14Cl2N4S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCc2cc(ccc2)C)n1N
InChI:   InChI=1/C16H14Cl2N4S/c1-10-3-2-4-11(7-10)9-23-16-21-20-15(22(16)19)13-6-5-12(17)8-14(13)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)=68.1308 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: 0.0343765  Sterimol/B1: 2.35363  Sterimol/B2: 2.56299  Sterimol/B3: 4.30972
  Sterimol/B4: 6.47896  Sterimol/L: 19.3671 
 
 Surface and Volume Properties
  Accessible surface: 599.193  Positive charged surface: 271.698  Negative charged surface: 327.495  Volume: 316.75
  Hydrophobic surface: 473.688  Hydrophilic surface: 125.505
 
 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.