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


MAYBRIDGE-ZINC00157849

 MMsINC code: MMs02143429
Type: Neutral
Formula: C14H16N2O5S
SMILES:   S(=O)(=O)(NCC1Oc2c(OC1)cccc2)c1c(noc1C)C
InChI:   InChI=1/C14H16N2O5S/c1-9-14(10(2)21-16-9)22(17,18)15-7-11-8-19-12-5-3-4-6-13(12)20-11/h3-6,11,15H,7-8H2,1-2H3/t11-/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)=55.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.357 g/mol  logS: -2.53993  SlogP: 1.40974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754242  Sterimol/B1: 2.17722  Sterimol/B2: 3.60055  Sterimol/B3: 4.22923
  Sterimol/B4: 7.27631  Sterimol/L: 14.6334 
 
 Surface and Volume Properties
  Accessible surface: 529.238  Positive charged surface: 294.602  Negative charged surface: 234.636  Volume: 275.25
  Hydrophobic surface: 418.675  Hydrophilic surface: 110.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.