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


ENAMINE-ZINC03291696

 MMsINC code: MMs01353629
Type: Neutral
Formula: C22H22N2O3S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NC1CCCCC1)=O
InChI:   InChI=1/C22H22N2O3S/c25-21(23-15-7-2-1-3-8-15)14-27-22(26)17-13-19(20-11-6-12-28-20)24-18-10-5-4-9-16(17)18/h4-6,9-13,15H,1-3,7-8,14H2,(H,23,25)

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)=80.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -6.01659  SlogP: 4.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204067  Sterimol/B1: 2.56429  Sterimol/B2: 3.24712  Sterimol/B3: 3.43379
  Sterimol/B4: 11.2816  Sterimol/L: 18.4199 
 
 Surface and Volume Properties
  Accessible surface: 684.46  Positive charged surface: 406.213  Negative charged surface: 272.712  Volume: 370.875
  Hydrophobic surface: 590.6  Hydrophilic surface: 93.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.