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


PUBCHEM-ZINC05096663

 MMsINC code: MMs03199680
Type: Neutral
Formula: C16H18ClN3O3S
SMILES:   Clc1cc(ccc1)C(=O)N(CCCOC)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H18ClN3O3S/c1-23-8-3-7-20(11-14(21)19-16-18-6-9-24-16)15(22)12-4-2-5-13(17)10-12/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,18,19,21)

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)=80.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.857 g/mol  logS: -3.97152  SlogP: 2.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615838  Sterimol/B1: 2.86802  Sterimol/B2: 3.78408  Sterimol/B3: 4.94434
  Sterimol/B4: 9.37933  Sterimol/L: 15.7644 
 
 Surface and Volume Properties
  Accessible surface: 613.555  Positive charged surface: 368.324  Negative charged surface: 245.231  Volume: 325.875
  Hydrophobic surface: 513.362  Hydrophilic surface: 100.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.