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


ASINEX-ZINC06681669

 MMsINC code: MMs00445142
Type: Neutral
Formula: C15H22N2O5S2
SMILES:   s1cc(S(=O)(=O)N2CCC(CC2)C(OCC)=O)cc1C(=O)NCC
InChI:   InChI=1/C15H22N2O5S2/c1-3-16-14(18)13-9-12(10-23-13)24(20,21)17-7-5-11(6-8-17)15(19)22-4-2/h9-11H,3-8H2,1-2H3,(H,16,18)

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)=15.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.482 g/mol  logS: -2.62269  SlogP: 1.4616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100086  Sterimol/B1: 3.17499  Sterimol/B2: 4.03203  Sterimol/B3: 4.42297
  Sterimol/B4: 8.80512  Sterimol/L: 15.9935 
 
 Surface and Volume Properties
  Accessible surface: 619.9  Positive charged surface: 392.127  Negative charged surface: 227.773  Volume: 328.5
  Hydrophobic surface: 435.442  Hydrophilic surface: 184.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.