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


ASINEX-ZINC04385107

 MMsINC code: MMs00329815
Type: Neutral
Formula: C14H11Cl2N3O2S
SMILES:   Clc1ccc(Cl)cc1N1CC(CC1=O)C(=O)Nc1sccn1
InChI:   InChI=1/C14H11Cl2N3O2S/c15-9-1-2-10(16)11(6-9)19-7-8(5-12(19)20)13(21)18-14-17-3-4-22-14/h1-4,6,8H,5,7H2,(H,17,18,21)/t8-/m0/s1

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)=65.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.233 g/mol  logS: -4.2046  SlogP: 3.4415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537328  Sterimol/B1: 3.48427  Sterimol/B2: 3.61455  Sterimol/B3: 4.15357
  Sterimol/B4: 4.55623  Sterimol/L: 17.24 
 
 Surface and Volume Properties
  Accessible surface: 548.545  Positive charged surface: 254.298  Negative charged surface: 294.247  Volume: 288.625
  Hydrophobic surface: 445.939  Hydrophilic surface: 102.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.