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


MAYBRIDGE-ZINC04297030

 MMsINC code: MMs02163027
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(Nc1cc(C(O)=O)c(N2CC(OC(C2)C)C)cc1)c1ccccc1
InChI:   InChI=1/C19H22N2O5S/c1-13-11-21(12-14(2)26-13)18-9-8-15(10-17(18)19(22)23)20-27(24,25)16-6-4-3-5-7-16/h3-10,13-14,20H,11-12H2,1-2H3,(H,22,23)/t13-,14+

Download   format file 
Drug Similarity  |  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)=137.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -3.88943  SlogP: 2.7992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147865  Sterimol/B1: 2.07837  Sterimol/B2: 4.49717  Sterimol/B3: 5.78211
  Sterimol/B4: 7.5731  Sterimol/L: 16.1442 
 
 Surface and Volume Properties
  Accessible surface: 617.839  Positive charged surface: 385.774  Negative charged surface: 232.065  Volume: 350.125
  Hydrophobic surface: 402.835  Hydrophilic surface: 215.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02163028
MAYBRIDGE-ZINC04297030