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


ASINEX-ZINC00920759

 MMsINC code: MMs00220908
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N(Cc2ccc(cc2)C)CC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C21H25ClN2O4S/c1-16-4-6-17(7-5-16)14-24(15-21(25)23-13-19-3-2-12-28-19)29(26,27)20-10-8-18(22)9-11-20/h4-11,19H,2-3,12-15H2,1H3,(H,23,25)/t19-/m0/s1

Download   format file 
Drug Similarity  |  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)=76.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.14214  SlogP: 3.40092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944194  Sterimol/B1: 2.33627  Sterimol/B2: 3.91009  Sterimol/B3: 5.48915
  Sterimol/B4: 8.52943  Sterimol/L: 17.6713 
 
 Surface and Volume Properties
  Accessible surface: 692.944  Positive charged surface: 404.243  Negative charged surface: 288.701  Volume: 397.5
  Hydrophobic surface: 583.021  Hydrophilic surface: 109.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.