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


ASINEX-ZINC00412836

 MMsINC code: MMs00129803
Type: Neutral
Formula: C15H14ClN3O2S
SMILES:   Clc1ccc(NC(=O)c2sc(nc2C)NC(=O)C2CC2)cc1
InChI:   InChI=1/C15H14ClN3O2S/c1-8-12(14(21)18-11-6-4-10(16)5-7-11)22-15(17-8)19-13(20)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,18,21)(H,17,19,20)

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)=61.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.815 g/mol  logS: -4.53779  SlogP: 3.70572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262436  Sterimol/B1: 2.25109  Sterimol/B2: 2.43398  Sterimol/B3: 3.67934
  Sterimol/B4: 8.10189  Sterimol/L: 18.6168 
 
 Surface and Volume Properties
  Accessible surface: 572.406  Positive charged surface: 298.52  Negative charged surface: 273.886  Volume: 295.5
  Hydrophobic surface: 426.994  Hydrophilic surface: 145.412
 
 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.