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


ENAMINE-ZINC02631146

 MMsINC code: MMs01262301
Type: Neutral
Formula: C21H22N2O7S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COC(=O)C1Oc2c(OC1)cccc2)c1ccccc1
InChI:   InChI=1/C21H22N2O7S/c24-20(15-29-21(25)19-14-28-17-8-4-5-9-18(17)30-19)22-10-12-23(13-11-22)31(26,27)16-6-2-1-3-7-16/h1-9,19H,10-15H2/t19-/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)=103.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.48 g/mol  logS: -3.96597  SlogP: 0.9027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355688  Sterimol/B1: 2.83814  Sterimol/B2: 2.89256  Sterimol/B3: 5.50604
  Sterimol/B4: 6.83856  Sterimol/L: 22.05 
 
 Surface and Volume Properties
  Accessible surface: 707.495  Positive charged surface: 429.003  Negative charged surface: 278.492  Volume: 388.5
  Hydrophobic surface: 564.682  Hydrophilic surface: 142.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.