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


PUBCHEM-ZINC04490150

 MMsINC code: MMs03125898
Type: Neutral
Formula: C16H27N3O3S
SMILES:   s1cc(nc1CN(C(=O)COC)CCCC)C(=O)NCCCC
InChI:   InChI=1/C16H27N3O3S/c1-4-6-8-17-16(21)13-12-23-14(18-13)10-19(9-7-5-2)15(20)11-22-3/h12H,4-11H2,1-3H3,(H,17,21)

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)=43.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.476 g/mol  logS: -2.65656  SlogP: 2.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301289  Sterimol/B1: 3.20721  Sterimol/B2: 3.28653  Sterimol/B3: 4.34482
  Sterimol/B4: 7.52834  Sterimol/L: 19.5444 
 
 Surface and Volume Properties
  Accessible surface: 642.728  Positive charged surface: 458.778  Negative charged surface: 183.95  Volume: 339.75
  Hydrophobic surface: 500.157  Hydrophilic surface: 142.571
 
 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.