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


ASINEX-ZINC00922572

 MMsINC code: MMs00221920
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)NC2CCCc3c2cccc3)cc1
InChI:   InChI=1/C20H24N2O4S2/c23-27(24,21-20-9-5-7-16-6-1-2-8-19(16)20)17-10-12-18(13-11-17)28(25,26)22-14-3-4-15-22/h1-2,6,8,10-13,20-21H,3-5,7,9,14-15H2/t20-/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)=26.4526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -4.35756  SlogP: 2.92247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950304  Sterimol/B1: 2.4607  Sterimol/B2: 3.78398  Sterimol/B3: 5.57622
  Sterimol/B4: 7.7295  Sterimol/L: 17.0244 
 
 Surface and Volume Properties
  Accessible surface: 640.21  Positive charged surface: 381.646  Negative charged surface: 258.564  Volume: 373.125
  Hydrophobic surface: 509.466  Hydrophilic surface: 130.744
 
 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.