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


ENAMINE-ZINC03433686

 MMsINC code: MMs01439105
Type: Neutral
Formula: C18H26N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)NC(CCC)C)=O)c1NC(=O)C
InChI:   InChI=1/C18H26N2O4S/c1-4-7-11(2)19-15(22)10-24-18(23)16-13-8-5-6-9-14(13)25-17(16)20-12(3)21/h11H,4-10H2,1-3H3,(H,19,22)(H,20,21)/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)=60.0851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -4.57386  SlogP: 3.04684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043246  Sterimol/B1: 3.49391  Sterimol/B2: 3.70262  Sterimol/B3: 6.27075
  Sterimol/B4: 6.56412  Sterimol/L: 17.7713 
 
 Surface and Volume Properties
  Accessible surface: 671.036  Positive charged surface: 457.637  Negative charged surface: 213.398  Volume: 350.625
  Hydrophobic surface: 510.797  Hydrophilic surface: 160.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.