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


ENAMINE-ZINC03183120

 MMsINC code: MMs01298404
Type: Neutral
Formula: C13H20N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)CC
InChI:   InChI=1/C13H20N2O2S/c1-2-13(16)14-10-11(12-4-3-9-18-12)15-5-7-17-8-6-15/h3-4,9,11H,2,5-8,10H2,1H3,(H,14,16)/t11-/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)=100.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.381 g/mol  logS: -1.73618  SlogP: 1.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15876  Sterimol/B1: 2.61387  Sterimol/B2: 3.24131  Sterimol/B3: 4.28621
  Sterimol/B4: 6.5359  Sterimol/L: 14.2898 
 
 Surface and Volume Properties
  Accessible surface: 498.351  Positive charged surface: 340.501  Negative charged surface: 157.85  Volume: 261.625
  Hydrophobic surface: 425.662  Hydrophilic surface: 72.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01298405
ENAMINE-ZINC03183120