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


ASINEX-ZINC02361570

 MMsINC code: MMs00270198
Type: Neutral
Formula: C12H10ClN3O2S
SMILES:   Clc1ccc(cc1)CNC(=O)C(=O)Nc1sccn1
InChI:   InChI=1/C12H10ClN3O2S/c13-9-3-1-8(2-4-9)7-15-10(17)11(18)16-12-14-5-6-19-12/h1-6H,7H2,(H,15,17)(H,14,16,18)

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)=44.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.75 g/mol  logS: -3.7331  SlogP: 2.3178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508996  Sterimol/B1: 2.42031  Sterimol/B2: 3.99895  Sterimol/B3: 4.28177
  Sterimol/B4: 4.81729  Sterimol/L: 17.6343 
 
 Surface and Volume Properties
  Accessible surface: 509.36  Positive charged surface: 254.503  Negative charged surface: 254.857  Volume: 249.375
  Hydrophobic surface: 375.533  Hydrophilic surface: 133.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.