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


PUBCHEM-ZINC06273384

 MMsINC code: MMs03652164
Type: Neutral
Formula: C13H24N2O2S
SMILES:   S1CC(N(C1)C(=O)C(C)C)C(=O)NCCCCC
InChI:   InChI=1/C13H24N2O2S/c1-4-5-6-7-14-12(16)11-8-18-9-15(11)13(17)10(2)3/h10-11H,4-9H2,1-3H3,(H,14,16)/t11-/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)=47.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.413 g/mol  logS: -2.64623  SlogP: 1.8503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049421  Sterimol/B1: 3.03598  Sterimol/B2: 3.47802  Sterimol/B3: 3.77931
  Sterimol/B4: 6.51849  Sterimol/L: 16.3022 
 
 Surface and Volume Properties
  Accessible surface: 538.186  Positive charged surface: 388.511  Negative charged surface: 149.675  Volume: 276.5
  Hydrophobic surface: 376.222  Hydrophilic surface: 161.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.