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


MAYBRIDGE-ZINC01027264

 MMsINC code: MMs02148776
Type: Neutral
Formula: C17H14Cl2N4OS
SMILES:   Clc1cc(cc(Cl)c1)C(=O)N1CCN(CC1)c1ncnc2sccc12
InChI:   InChI=1/C17H14Cl2N4OS/c18-12-7-11(8-13(19)9-12)17(24)23-4-2-22(3-5-23)15-14-1-6-25-16(14)21-10-20-15/h1,6-10H,2-5H2

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)=135.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.298 g/mol  logS: -6.24324  SlogP: 3.9605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775016  Sterimol/B1: 3.18342  Sterimol/B2: 4.2984  Sterimol/B3: 4.87077
  Sterimol/B4: 6.4243  Sterimol/L: 17.265 
 
 Surface and Volume Properties
  Accessible surface: 587.213  Positive charged surface: 275.419  Negative charged surface: 307.724  Volume: 326.5
  Hydrophobic surface: 475.478  Hydrophilic surface: 111.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.