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


IFLAB-ZINC02917616

 MMsINC code: MMs02003682
Type: Neutral
Formula: C14H14ClN3O2S2
SMILES:   Clc1ccccc1-c1nc(sn1)SCC(=O)N1CCOCC1
InChI:   InChI=1/C14H14ClN3O2S2/c15-11-4-2-1-3-10(11)13-16-14(22-17-13)21-9-12(19)18-5-7-20-8-6-18/h1-4H,5-9H2

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)=85.7086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.87 g/mol  logS: -6.1225  SlogP: 2.8094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151137  Sterimol/B1: 2.68044  Sterimol/B2: 2.8926  Sterimol/B3: 3.21445
  Sterimol/B4: 6.22941  Sterimol/L: 18.7731 
 
 Surface and Volume Properties
  Accessible surface: 566.492  Positive charged surface: 350.273  Negative charged surface: 216.219  Volume: 297.25
  Hydrophobic surface: 450.178  Hydrophilic surface: 116.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.