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


ENAMINE-ZINC03003873

 MMsINC code: MMs01288899
Type: Neutral
Formula: C20H22BrNO4S
SMILES:   Brc1cc(C)c(OCC(=O)Nc2sc3c(CCCC3)c2C(OCC)=O)cc1
InChI:   InChI=1/C20H22BrNO4S/c1-3-25-20(24)18-14-6-4-5-7-16(14)27-19(18)22-17(23)11-26-15-9-8-13(21)10-12(15)2/h8-10H,3-7,11H2,1-2H3,(H,22,23)

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)=90.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.369 g/mol  logS: -6.44531  SlogP: 4.89196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259635  Sterimol/B1: 2.0863  Sterimol/B2: 2.52564  Sterimol/B3: 4.73922
  Sterimol/B4: 10.2898  Sterimol/L: 19.7335 
 
 Surface and Volume Properties
  Accessible surface: 706.364  Positive charged surface: 414.679  Negative charged surface: 291.685  Volume: 379.75
  Hydrophobic surface: 610.085  Hydrophilic surface: 96.279
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.