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


PUBCHEM-ZINC06119386

 MMsINC code: MMs03548343
Type: Neutral
Formula: C17H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(CC)CC)CC
InChI:   InChI=1/C17H26N2O2S/c1-4-10-7-8-12-13(9-10)22-17(14(12)15(18)20)19-16(21)11(5-2)6-3/h10-11H,4-9H2,1-3H3,(H2,18,20)(H,19,21)/t10-/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)=54.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.473 g/mol  logS: -5.36469  SlogP: 3.73654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590421  Sterimol/B1: 2.61687  Sterimol/B2: 2.68811  Sterimol/B3: 4.65524
  Sterimol/B4: 7.89517  Sterimol/L: 16.393 
 
 Surface and Volume Properties
  Accessible surface: 585.696  Positive charged surface: 410.155  Negative charged surface: 175.541  Volume: 319.375
  Hydrophobic surface: 407.729  Hydrophilic surface: 177.967
 
 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.