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


IBS-ZINC02384454

 MMsINC code: MMs01848366
Type: Neutral
Formula: C15H11Cl3N4S
SMILES:   Clc1cccc(Cl)c1CSc1nnc(n1N)-c1ccc(Cl)cc1
InChI:   InChI=1/C15H11Cl3N4S/c16-10-6-4-9(5-7-10)14-20-21-15(22(14)19)23-8-11-12(17)2-1-3-13(11)18/h1-7H,8,19H2

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)=73.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.706 g/mol  logS: -8.24288  SlogP: 5.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424585  Sterimol/B1: 3.35814  Sterimol/B2: 4.20481  Sterimol/B3: 4.22996
  Sterimol/B4: 4.86028  Sterimol/L: 19.4028 
 
 Surface and Volume Properties
  Accessible surface: 586.656  Positive charged surface: 216.134  Negative charged surface: 370.522  Volume: 313.375
  Hydrophobic surface: 468.288  Hydrophilic surface: 118.368
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.