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


ASINEX-ZINC00206338

 MMsINC code: MMs00092183
Type: Neutral
Formula: C14H9Cl2N3OS
SMILES:   Clc1cc(NC(=O)Nc2sc3c(n2)cccc3)ccc1Cl
InChI:   InChI=1/C14H9Cl2N3OS/c15-9-6-5-8(7-10(9)16)17-13(20)19-14-18-11-3-1-2-4-12(11)21-14/h1-7H,(H2,17,18,19,20)

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)=49.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.218 g/mol  logS: -6.00748  SlogP: 5.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113486  Sterimol/B1: 2.80195  Sterimol/B2: 3.2209  Sterimol/B3: 3.4574
  Sterimol/B4: 4.32646  Sterimol/L: 17.6704 
 
 Surface and Volume Properties
  Accessible surface: 535.453  Positive charged surface: 231.114  Negative charged surface: 304.339  Volume: 274.5
  Hydrophobic surface: 435.434  Hydrophilic surface: 100.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.