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


IBS-ZINC00544486

 MMsINC code: MMs01751961
Type: Neutral
Formula: C16H12ClN5S
SMILES:   Clc1ccc(-n2ncc3c2ncnc3NCc2sccc2)cc1
InChI:   InChI=1/C16H12ClN5S/c17-11-3-5-12(6-4-11)22-16-14(9-21-22)15(19-10-20-16)18-8-13-2-1-7-23-13/h1-7,9-10H,8H2,(H,18,19,20)

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)=68.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.826 g/mol  logS: -5.46941  SlogP: 4.4089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257875  Sterimol/B1: 2.94352  Sterimol/B2: 2.96464  Sterimol/B3: 4.25157
  Sterimol/B4: 5.95409  Sterimol/L: 19.3342 
 
 Surface and Volume Properties
  Accessible surface: 572.385  Positive charged surface: 296.005  Negative charged surface: 271.207  Volume: 303
  Hydrophobic surface: 487.143  Hydrophilic surface: 85.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.