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


ENAMINE-ZINC01317950

 MMsINC code: MMs01239703
Type: Neutral
Formula: C21H17NO5S
SMILES:   s1c2c(nc1C=1C(=O)c3cc(CC)c(O)cc3OC=1C(OCC)=O)cccc2
InChI:   InChI=1/C21H17NO5S/c1-3-11-9-12-15(10-14(11)23)27-19(21(25)26-4-2)17(18(12)24)20-22-13-7-5-6-8-16(13)28-20/h5-10,23H,3-4H2,1-2H3

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)=93.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.435 g/mol  logS: -6.12413  SlogP: 4.11377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386123  Sterimol/B1: 2.22019  Sterimol/B2: 4.9325  Sterimol/B3: 4.95409
  Sterimol/B4: 6.5935  Sterimol/L: 17.7213 
 
 Surface and Volume Properties
  Accessible surface: 629.756  Positive charged surface: 368.06  Negative charged surface: 261.696  Volume: 353.625
  Hydrophobic surface: 462.763  Hydrophilic surface: 166.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.