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


ENAMINE-ZINC03483256

 MMsINC code: MMs01467231
Type: Neutral
Formula: C17H19Cl2N3OS
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCC(=O)C)n1C1CCCCC1
InChI:   InChI=1/C17H19Cl2N3OS/c1-11(23)10-24-17-21-20-16(14-8-7-12(18)9-15(14)19)22(17)13-5-3-2-4-6-13/h7-9,13H,2-6,10H2,1H3

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)=54.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.331 g/mol  logS: -7.46462  SlogP: 5.5337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0945289  Sterimol/B1: 3.38673  Sterimol/B2: 4.04969  Sterimol/B3: 4.17667
  Sterimol/B4: 7.77173  Sterimol/L: 17.7996 
 
 Surface and Volume Properties
  Accessible surface: 606.113  Positive charged surface: 310.084  Negative charged surface: 296.029  Volume: 337.25
  Hydrophobic surface: 518.275  Hydrophilic surface: 87.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.