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


PUBCHEM-ZINC06204063

 MMsINC code: MMs03611655
Type: Neutral
Formula: C19H33N3O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)C(CCCC)CC)C(=O)NC(C)C
InChI:   InChI=1/C19H33N3O2S/c1-7-9-10-15(8-2)19(24)22(14(5)6)11-17-21-16(12-25-17)18(23)20-13(3)4/h12-15H,7-11H2,1-6H3,(H,20,23)/t15-/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)=48.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.558 g/mol  logS: -4.20614  SlogP: 4.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130719  Sterimol/B1: 2.49176  Sterimol/B2: 5.10485  Sterimol/B3: 5.30206
  Sterimol/B4: 8.88525  Sterimol/L: 16.7817 
 
 Surface and Volume Properties
  Accessible surface: 672.685  Positive charged surface: 452.608  Negative charged surface: 220.077  Volume: 382.25
  Hydrophobic surface: 501.945  Hydrophilic surface: 170.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.