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


ASINEX-ZINC01364291

 MMsINC code: MMs00247962
Type: Neutral
Formula: C18H18ClN3O3S2
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2sccc2)ccc1C
InChI:   InChI=1/C18H18ClN3O3S2/c1-12-6-7-14(10-15(12)19)27(23,24)22-8-2-4-13(11-22)18-20-17(21-25-18)16-5-3-9-26-16/h3,5-7,9-10,13H,2,4,8,11H2,1H3/t13-/m0/s1

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)=63.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.945 g/mol  logS: -5.87091  SlogP: 4.32822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537554  Sterimol/B1: 2.37377  Sterimol/B2: 2.64507  Sterimol/B3: 5.11715
  Sterimol/B4: 8.3945  Sterimol/L: 19.318 
 
 Surface and Volume Properties
  Accessible surface: 654.631  Positive charged surface: 309.02  Negative charged surface: 345.611  Volume: 355.5
  Hydrophobic surface: 552.276  Hydrophilic surface: 102.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.