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


ASINEX-ZINC00906355

 MMsINC code: MMs00215148
Type: Neutral
Formula: C21H28N2O5S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)CC1OCCC1
InChI:   InChI=1/C21H28N2O5S3/c24-30(25,22-12-2-1-3-13-22)20-8-10-21(11-9-20)31(26,27)23(16-18-6-4-14-28-18)17-19-7-5-15-29-19/h5,7-11,15,18H,1-4,6,12-14,16-17H2/t18-/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)=57.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.662 g/mol  logS: -4.23574  SlogP: 3.559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663825  Sterimol/B1: 2.30827  Sterimol/B2: 3.69655  Sterimol/B3: 5.16267
  Sterimol/B4: 9.05643  Sterimol/L: 19.0085 
 
 Surface and Volume Properties
  Accessible surface: 703.725  Positive charged surface: 441.602  Negative charged surface: 262.124  Volume: 425.875
  Hydrophobic surface: 593.356  Hydrophilic surface: 110.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.