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


ASINEX-ZINC04866440

 MMsINC code: MMs00389935
Type: Neutral
Formula: C15H11Cl2N3O2S
SMILES:   Clc1ccc(Cl)cc1CC1S\C(\NC1=O)=N/N=C\c1occc1
InChI:   InChI=1/C15H11Cl2N3O2S/c16-10-3-4-12(17)9(6-10)7-13-14(21)19-15(23-13)20-18-8-11-2-1-5-22-11/h1-6,8,13H,7H2,(H,19,20,21)/b18-8-/t13-/m1/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)=93.4394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.244 g/mol  logS: -6.49853  SlogP: 3.75057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165281  Sterimol/B1: 3.0725  Sterimol/B2: 3.08331  Sterimol/B3: 4.4817
  Sterimol/B4: 5.45411  Sterimol/L: 18.7755 
 
 Surface and Volume Properties
  Accessible surface: 567.809  Positive charged surface: 263.94  Negative charged surface: 303.87  Volume: 302.25
  Hydrophobic surface: 426.8  Hydrophilic surface: 141.009
 
 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.