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


PUBCHEM-ZINC04526702

 MMsINC code: MMs03128231
Type: Neutral
Formula: C17H28N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCC)C(OC)=O
InChI:   InChI=1/C17H28N2O3S/c1-5-8-9-13(7-3)16(20)19(10-6-2)11-15-18-14(12-23-15)17(21)22-4/h12-13H,5-11H2,1-4H3/t13-/m1/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)=45.6129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.488 g/mol  logS: -3.66188  SlogP: 4.1511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229825  Sterimol/B1: 2.57469  Sterimol/B2: 4.38101  Sterimol/B3: 6.07428
  Sterimol/B4: 8.27154  Sterimol/L: 15.8459 
 
 Surface and Volume Properties
  Accessible surface: 643.278  Positive charged surface: 449.497  Negative charged surface: 193.781  Volume: 345.25
  Hydrophobic surface: 504.618  Hydrophilic surface: 138.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.