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


ENAMINE-ZINC06206007

 MMsINC code: MMs01659709
Type: Neutral
Formula: C16H18N2O5S
SMILES:   s1cccc1C1NC(=O)NC(COC(=O)\C=C\C)=C1C(OCC)=O
InChI:   InChI=1/C16H18N2O5S/c1-3-6-12(19)23-9-10-13(15(20)22-4-2)14(18-16(21)17-10)11-7-5-8-24-11/h3,5-8,14H,4,9H2,1-2H3,(H2,17,18,21)/b6-3+/t14-/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)=17.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -3.87888  SlogP: 2.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651505  Sterimol/B1: 2.5066  Sterimol/B2: 2.92615  Sterimol/B3: 4.32858
  Sterimol/B4: 10.1401  Sterimol/L: 17.1619 
 
 Surface and Volume Properties
  Accessible surface: 607.791  Positive charged surface: 347.453  Negative charged surface: 260.338  Volume: 315.375
  Hydrophobic surface: 406.058  Hydrophilic surface: 201.733
 
 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.