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


ASINEX-ZINC05000382

 MMsINC code: MMs00429409
Type: Neutral
Formula: C17H26N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCCO)c1cc(C)c(OC)cc1
InChI:   InChI=1/C17H26N2O5S/c1-13-11-15(6-7-16(13)24-2)25(22,23)19-9-3-5-14(12-19)17(21)18-8-4-10-20/h6-7,11,14,20H,3-5,8-10,12H2,1-2H3,(H,18,21)/t14-/m1/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)=37.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.47 g/mol  logS: -1.98995  SlogP: 0.90292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124629  Sterimol/B1: 2.31405  Sterimol/B2: 2.88081  Sterimol/B3: 5.80141
  Sterimol/B4: 8.57211  Sterimol/L: 17.212 
 
 Surface and Volume Properties
  Accessible surface: 634.123  Positive charged surface: 461.706  Negative charged surface: 172.417  Volume: 344.25
  Hydrophobic surface: 481.062  Hydrophilic surface: 153.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.