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


PUBCHEM-ZINC00321948

 MMsINC code: MMs02653602
Type: Neutral
Formula: C16H28N4O2S
SMILES:   s1cc(nc1CN(CC(C)C)C(=O)N(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C16H28N4O2S/c1-11(2)7-17-15(21)13-10-23-14(18-13)9-20(8-12(3)4)16(22)19(5)6/h10-12H,7-9H2,1-6H3,(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)=168.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.492 g/mol  logS: -1.62225  SlogP: 2.9349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568303  Sterimol/B1: 2.97485  Sterimol/B2: 4.01477  Sterimol/B3: 5.30252
  Sterimol/B4: 5.86776  Sterimol/L: 17.1132 
 
 Surface and Volume Properties
  Accessible surface: 611.373  Positive charged surface: 435.707  Negative charged surface: 175.667  Volume: 337.75
  Hydrophobic surface: 461.332  Hydrophilic surface: 150.041
 
 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.