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


ENAMINE-ZINC03303221

 MMsINC code: MMs01359678
Type: Neutral
Formula: C17H20N2O6S
SMILES:   S\1CC(=O)N(CC(=O)Nc2cc(OC)c(OC)cc2)/C/1=C/C(OCC)=O
InChI:   InChI=1/C17H20N2O6S/c1-4-25-17(22)8-16-19(15(21)10-26-16)9-14(20)18-11-5-6-12(23-2)13(7-11)24-3/h5-8H,4,9-10H2,1-3H3,(H,18,20)/b16-8-

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)=104.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.421 g/mol  logS: -4.25774  SlogP: 1.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147259  Sterimol/B1: 1.99636  Sterimol/B2: 4.07801  Sterimol/B3: 5.01604
  Sterimol/B4: 10.3252  Sterimol/L: 15.9081 
 
 Surface and Volume Properties
  Accessible surface: 661.283  Positive charged surface: 470.775  Negative charged surface: 190.507  Volume: 338.125
  Hydrophobic surface: 463.915  Hydrophilic surface: 197.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.