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


PUBCHEM-ZINC06045984

 MMsINC code: MMs03512549
Type: Neutral
Formula: C17H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(C)(C)C)CCC
InChI:   InChI=1/C17H26N2O2S/c1-5-6-10-7-8-11-12(9-10)22-15(13(11)14(18)20)19-16(21)17(2,3)4/h10H,5-9H2,1-4H3,(H2,18,20)(H,19,21)/t10-/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)=56.2758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.473 g/mol  logS: -5.05124  SlogP: 3.73654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494901  Sterimol/B1: 2.55769  Sterimol/B2: 3.29573  Sterimol/B3: 3.94786
  Sterimol/B4: 7.39109  Sterimol/L: 16.9312 
 
 Surface and Volume Properties
  Accessible surface: 587.44  Positive charged surface: 403.11  Negative charged surface: 184.331  Volume: 317.875
  Hydrophobic surface: 400.9  Hydrophilic surface: 186.54
 
 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.