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


ASINEX-ZINC02178132

 MMsINC code: MMs00264497
Type: Neutral
Formula: C19H11Cl2N3OS
SMILES:   Clc1ncccc1C(=O)Nc1ccc(Cl)cc1-c1sc2c(n1)cccc2
InChI:   InChI=1/C19H11Cl2N3OS/c20-11-7-8-14(23-18(25)12-4-3-9-22-17(12)21)13(10-11)19-24-15-5-1-2-6-16(15)26-19/h1-10H,(H,23,25)

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)=110.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.289 g/mol  logS: -7.24734  SlogP: 5.9174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288453  Sterimol/B1: 2.94166  Sterimol/B2: 3.58492  Sterimol/B3: 4.31788
  Sterimol/B4: 9.83652  Sterimol/L: 14.8899 
 
 Surface and Volume Properties
  Accessible surface: 587.803  Positive charged surface: 270.404  Negative charged surface: 317.399  Volume: 333.125
  Hydrophobic surface: 517.902  Hydrophilic surface: 69.901
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.