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


IBS-ZINC05453969

 MMsINC code: MMs01949536
Type: Neutral
Formula: C12H13ClN4O3S
SMILES:   Clc1cc2[nH]c(SCC(=O)NCC(OCC)=O)nc2nc1
InChI:   InChI=1/C12H13ClN4O3S/c1-2-20-10(19)5-14-9(18)6-21-12-16-8-3-7(13)4-15-11(8)17-12/h3-4H,2,5-6H2,1H3,(H,14,18)(H,15,16,17)

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)=44.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.78 g/mol  logS: -5.04888  SlogP: 1.3827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00650684  Sterimol/B1: 2.37672  Sterimol/B2: 2.37728  Sterimol/B3: 4.06772
  Sterimol/B4: 4.59924  Sterimol/L: 21.2374 
 
 Surface and Volume Properties
  Accessible surface: 577.02  Positive charged surface: 342.264  Negative charged surface: 234.756  Volume: 274.125
  Hydrophobic surface: 344.578  Hydrophilic surface: 232.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.