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


ENAMINE-ZINC03525885

 MMsINC code: MMs01491562
Type: Neutral
Formula: C25H19NO6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)c1oc2c(c1)cccc2)=
O
InChI:   InChI=1/C25H19NO6S/c27-22(24-15-18-7-2-4-11-23(18)32-24)16-31-25(28)19-8-5-9-20(14-19)33(29,30)26-13-12-17-6-1-3-10-21(17)26/h1-11,14-15H,12-13,16H2

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)=101.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.494 g/mol  logS: -7.3854  SlogP: 4.22387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389405  Sterimol/B1: 3.46381  Sterimol/B2: 4.41903  Sterimol/B3: 5.50123
  Sterimol/B4: 5.72178  Sterimol/L: 22.6548 
 
 Surface and Volume Properties
  Accessible surface: 735.046  Positive charged surface: 392.912  Negative charged surface: 336.57  Volume: 407.625
  Hydrophobic surface: 599.26  Hydrophilic surface: 135.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.