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


ENAMINE-ZINC03253339

 MMsINC code: MMs01332014
Type: Neutral
Formula: C22H22N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)COc1c2ncccc2ccc1
InChI:   InChI=1/C22H22N2O4S/c1-2-27-22(26)19-15-9-3-4-11-17(15)29-21(19)24-18(25)13-28-16-10-5-7-14-8-6-12-23-20(14)16/h5-8,10,12H,2-4,9,11,13H2,1H3,(H,24,25)

Download   format file 
Drug Similarity  |  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)=117.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -5.78299  SlogP: 4.36924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213287  Sterimol/B1: 2.07692  Sterimol/B2: 2.52015  Sterimol/B3: 4.79492
  Sterimol/B4: 10.2948  Sterimol/L: 19.1644 
 
 Surface and Volume Properties
  Accessible surface: 700.412  Positive charged surface: 462.234  Negative charged surface: 233.279  Volume: 377.875
  Hydrophobic surface: 584.246  Hydrophilic surface: 116.166
 
 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.