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


PUBCHEM-ZINC06139146

 MMsINC code: MMs03561292
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1c2c(nc1C(=O)N1CC(CCC1)C(=O)N(CC)CC)cccc2
InChI:   InChI=1/C18H23N3O2S/c1-3-20(4-2)17(22)13-8-7-11-21(12-13)18(23)16-19-14-9-5-6-10-15(14)24-16/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m0/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)=112.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -2.97181  SlogP: 3.0169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056678  Sterimol/B1: 2.27722  Sterimol/B2: 4.29212  Sterimol/B3: 4.61102
  Sterimol/B4: 4.88427  Sterimol/L: 18.3933 
 
 Surface and Volume Properties
  Accessible surface: 589.632  Positive charged surface: 373.701  Negative charged surface: 215.931  Volume: 331.75
  Hydrophobic surface: 463.185  Hydrophilic surface: 126.447
 
 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.