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


ASINEX-ZINC05017221

 MMsINC code: MMs00436469
Type: Neutral
Formula: C15H11Cl2N3OS2
SMILES:   Clc1ccc(Cl)cc1NC(=O)CSc1ncnc2sc(cc12)C
InChI:   InChI=1/C15H11Cl2N3OS2/c1-8-4-10-14(18-7-19-15(10)23-8)22-6-13(21)20-12-5-9(16)2-3-11(12)17/h2-5,7H,6H2,1H3,(H,20,21)

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)=69.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.311 g/mol  logS: -7.66373  SlogP: 5.03732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014347  Sterimol/B1: 2.81117  Sterimol/B2: 3.1442  Sterimol/B3: 3.38968
  Sterimol/B4: 7.91397  Sterimol/L: 17.5946 
 
 Surface and Volume Properties
  Accessible surface: 593.203  Positive charged surface: 261.428  Negative charged surface: 325.909  Volume: 313.625
  Hydrophobic surface: 458.24  Hydrophilic surface: 134.963
 
 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.