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


IFLAB-ZINC04496591

 MMsINC code: MMs02054541
Type: Neutral
Formula: C20H20ClN3OS2
SMILES:   Clc1ccc(SCCC(=O)N2CCN(CC2)c2sc3c(n2)cccc3)cc1
InChI:   InChI=1/C20H20ClN3OS2/c21-15-5-7-16(8-6-15)26-14-9-19(25)23-10-12-24(13-11-23)20-22-17-3-1-2-4-18(17)27-20/h1-8H,9-14H2

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)=114.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.985 g/mol  logS: -6.24651  SlogP: 4.7807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391341  Sterimol/B1: 2.81905  Sterimol/B2: 3.3555  Sterimol/B3: 4.66968
  Sterimol/B4: 5.94155  Sterimol/L: 22.9087 
 
 Surface and Volume Properties
  Accessible surface: 685.043  Positive charged surface: 374.054  Negative charged surface: 310.99  Volume: 375.5
  Hydrophobic surface: 581.105  Hydrophilic surface: 103.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.