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


COMGENEX-ZINC06687993

 MMsINC code: MMs01182669
Type: Neutral
Formula: C20H20N2O5S
SMILES:   s1cccc1C(=O)N1CCC2(OCC(N2C(=O)c2ccccc2)C(O)=O)CC1
InChI:   InChI=1/C20H20N2O5S/c23-17(14-5-2-1-3-6-14)22-15(19(25)26)13-27-20(22)8-10-21(11-9-20)18(24)16-7-4-12-28-16/h1-7,12,15H,8-11,13H2,(H,25,26)/t15-/m1/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)=281.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -3.96183  SlogP: 2.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116728  Sterimol/B1: 2.73391  Sterimol/B2: 3.75193  Sterimol/B3: 4.1631
  Sterimol/B4: 8.17454  Sterimol/L: 15.6132 
 
 Surface and Volume Properties
  Accessible surface: 578.085  Positive charged surface: 331.35  Negative charged surface: 246.735  Volume: 343.25
  Hydrophobic surface: 473.332  Hydrophilic surface: 104.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01182670
COMGENEX-ZINC06687993