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


ENAMINE-ZINC05019033

 MMsINC code: MMs01575729
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(CC(=O)c1ccc(cc1)CCCC)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C21H20N2O4S/c1-2-3-4-14-5-7-15(8-6-14)17(24)12-28-21-23-22-20(27-21)16-9-10-18-19(11-16)26-13-25-18/h5-11H,2-4,12-13H2,1H3

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)=80.0206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -9.04898  SlogP: 4.78287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139105  Sterimol/B1: 2.20058  Sterimol/B2: 2.34375  Sterimol/B3: 4.51684
  Sterimol/B4: 7.12705  Sterimol/L: 23.6038 
 
 Surface and Volume Properties
  Accessible surface: 689.903  Positive charged surface: 410.445  Negative charged surface: 279.458  Volume: 365.25
  Hydrophobic surface: 473.974  Hydrophilic surface: 215.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.