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


ASINEX-ZINC00422407

 MMsINC code: MMs00134278
Type: Neutral
Formula: C16H14ClN3OS
SMILES:   Clc1ccccc1CSc1nnc(n1C)-c1ccc(O)cc1
InChI:   InChI=1/C16H14ClN3OS/c1-20-15(11-6-8-13(21)9-7-11)18-19-16(20)22-10-12-4-2-3-5-14(12)17/h2-9,21H,10H2,1H3

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)=62.8483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.827 g/mol  logS: -6.32643  SlogP: 4.759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384066  Sterimol/B1: 2.12362  Sterimol/B2: 3.82927  Sterimol/B3: 4.26618
  Sterimol/B4: 5.77137  Sterimol/L: 18.762 
 
 Surface and Volume Properties
  Accessible surface: 559.31  Positive charged surface: 295.629  Negative charged surface: 263.681  Volume: 294.625
  Hydrophobic surface: 438.718  Hydrophilic surface: 120.592
 
 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.