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


PUBCHEM-ZINC04926876

 MMsINC code: MMs03184630
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCCC)CCC(C)C)C
InChI:   InChI=1/C16H27N3O2S/c1-5-6-7-15(21)19(9-8-12(2)3)10-14(20)18-16-17-13(4)11-22-16/h11-12H,5-10H2,1-4H3,(H,17,18,20)

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)=45.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.2373  SlogP: 3.45492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635308  Sterimol/B1: 2.21845  Sterimol/B2: 3.51013  Sterimol/B3: 3.92094
  Sterimol/B4: 10.7022  Sterimol/L: 17.0328 
 
 Surface and Volume Properties
  Accessible surface: 633.981  Positive charged surface: 431.389  Negative charged surface: 202.592  Volume: 330.5
  Hydrophobic surface: 477.041  Hydrophilic surface: 156.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.