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


ASINEX-ZINC04999169

 MMsINC code: MMs00428106
Type: Neutral
Formula: C18H28N2O4S2
SMILES:   S(C)c1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NCCCOCC)cc1
InChI:   InChI=1/C18H28N2O4S2/c1-3-24-14-4-11-19-18(21)15-9-12-20(13-10-15)26(22,23)17-7-5-16(25-2)6-8-17/h5-8,15H,3-4,9-14H2,1-2H3,(H,19,21)

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)=30.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.564 g/mol  logS: -3.47289  SlogP: 2.352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730794  Sterimol/B1: 3.35203  Sterimol/B2: 5.14983  Sterimol/B3: 5.8464
  Sterimol/B4: 6.24373  Sterimol/L: 19.4562 
 
 Surface and Volume Properties
  Accessible surface: 696.589  Positive charged surface: 463.522  Negative charged surface: 233.067  Volume: 375.875
  Hydrophobic surface: 527.466  Hydrophilic surface: 169.123
 
 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.