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


PUBCHEM-ZINC00483717

 MMsINC code: MMs02691076
Type: Neutral
Formula: C15H20N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C1CC1)CC
InChI:   InChI=1/C15H20N2O2S/c1-2-8-3-6-10-11(7-8)20-15(12(10)13(16)18)17-14(19)9-4-5-9/h8-9H,2-7H2,1H3,(H2,16,18)(H,17,19)/t8-/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)=53.6222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.403 g/mol  logS: -4.23221  SlogP: 2.71034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495785  Sterimol/B1: 2.26077  Sterimol/B2: 2.51331  Sterimol/B3: 4.0338
  Sterimol/B4: 7.63535  Sterimol/L: 15.7645 
 
 Surface and Volume Properties
  Accessible surface: 537.719  Positive charged surface: 357.693  Negative charged surface: 180.026  Volume: 281.625
  Hydrophobic surface: 344.935  Hydrophilic surface: 192.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.