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


ENAMINE-ZINC03513764

 MMsINC code: MMs01484691
Type: Neutral
Formula: C21H20N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)N1CCCC1=O)=O
InChI:   InChI=1/C21H20N2O6S/c24-19-9-4-11-22(19)20(25)14-29-21(26)16-6-3-7-17(13-16)30(27,28)23-12-10-15-5-1-2-8-18(15)23/h1-3,5-8,13H,4,9-12,14H2

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)=75.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.465 g/mol  logS: -4.37432  SlogP: 1.74377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473671  Sterimol/B1: 2.53601  Sterimol/B2: 3.60864  Sterimol/B3: 4.7986
  Sterimol/B4: 9.4806  Sterimol/L: 19.1993 
 
 Surface and Volume Properties
  Accessible surface: 674.995  Positive charged surface: 398.849  Negative charged surface: 276.146  Volume: 374.875
  Hydrophobic surface: 515.078  Hydrophilic surface: 159.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.