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


ENAMINE-ZINC03431562

 MMsINC code: MMs01437971
Type: Neutral
Formula: C23H22N2O5S2
SMILES:   s1cccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N2c3c(CC2C)cccc3)ccc1
InChI:   InChI=1/C23H22N2O5S2/c1-16-12-17-6-2-3-10-21(17)25(16)32(28,29)20-9-4-7-18(13-20)23(27)30-15-22(26)24-14-19-8-5-11-31-19/h2-11,13,16H,12,14-15H2,1H3,(H,24,26)/t16-/m0/s1

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)=90.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.57 g/mol  logS: -5.76225  SlogP: 3.62757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527755  Sterimol/B1: 2.49917  Sterimol/B2: 3.37227  Sterimol/B3: 5.73526
  Sterimol/B4: 8.30113  Sterimol/L: 22.4157 
 
 Surface and Volume Properties
  Accessible surface: 744.849  Positive charged surface: 398.756  Negative charged surface: 346.093  Volume: 416.75
  Hydrophobic surface: 585.466  Hydrophilic surface: 159.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.