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


ASINEX-ZINC01363243

 MMsINC code: MMs00247492
Type: Neutral
Formula: C21H22ClN3O3S
SMILES:   Clc1cccc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2ccc(cc2)C)c1C
InChI:   InChI=1/C21H22ClN3O3S/c1-14-8-10-16(11-9-14)20-23-21(28-24-20)17-5-4-12-25(13-17)29(26,27)19-7-3-6-18(22)15(19)2/h3,6-11,17H,4-5,12-13H2,1-2H3/t17-/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)=95.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.944 g/mol  logS: -6.72228  SlogP: 4.57514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521223  Sterimol/B1: 3.8152  Sterimol/B2: 4.23019  Sterimol/B3: 4.98345
  Sterimol/B4: 6.47018  Sterimol/L: 20.3618 
 
 Surface and Volume Properties
  Accessible surface: 675.262  Positive charged surface: 343.724  Negative charged surface: 331.538  Volume: 380.875
  Hydrophobic surface: 578.545  Hydrophilic surface: 96.717
 
 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.