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


ENAMINE-ZINC04949399

 MMsINC code: MMs01569479
Type: Neutral
Formula: C15H20Cl2N2O2S
SMILES:   Clc1ccc(Cl)cc1SCC(=O)NCCCN1CCOCC1
InChI:   InChI=1/C15H20Cl2N2O2S/c16-12-2-3-13(17)14(10-12)22-11-15(20)18-4-1-5-19-6-8-21-9-7-19/h2-3,10H,1,4-9,11H2,(H,18,20)

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)=70.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.309 g/mol  logS: -4.43857  SlogP: 2.924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181969  Sterimol/B1: 2.94347  Sterimol/B2: 3.41993  Sterimol/B3: 4.26443
  Sterimol/B4: 5.90046  Sterimol/L: 19.8337 
 
 Surface and Volume Properties
  Accessible surface: 622.549  Positive charged surface: 380.043  Negative charged surface: 242.506  Volume: 321.375
  Hydrophobic surface: 529.582  Hydrophilic surface: 92.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01569480
ENAMINE-ZINC04949399