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


PUBCHEM-ZINC02092778

 MMsINC code: MMs02871987
Type: Neutral
Formula: C17H26N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)C(CCCC)CC
InChI:   InChI=1/C17H26N2O2S/c1-3-5-8-11(4-2)16(21)19-17-14(15(18)20)12-9-6-7-10-13(12)22-17/h11H,3-10H2,1-2H3,(H2,18,20)(H,19,21)/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)=47.3034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.473 g/mol  logS: -5.36469  SlogP: 3.88064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529182  Sterimol/B1: 2.0844  Sterimol/B2: 3.21883  Sterimol/B3: 4.11814
  Sterimol/B4: 8.78318  Sterimol/L: 15.702 
 
 Surface and Volume Properties
  Accessible surface: 602.177  Positive charged surface: 435.898  Negative charged surface: 166.279  Volume: 321.875
  Hydrophobic surface: 447.548  Hydrophilic surface: 154.629
 
 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.