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


CHEMBRIDGE-ZINC04153196

 MMsINC code: MMs00763755
Type: Neutral
Formula: C18H17NO5S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(CC(OCC)=O)C1=O)cccc2
InChI:   InChI=1/C18H17NO5S/c1-2-24-16(21)11-19-13-7-4-3-6-12(13)18(23,17(19)22)10-14(20)15-8-5-9-25-15/h3-9,23H,2,10-11H2,1H3/t18-/m0/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)=78.4693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.402 g/mol  logS: -3.92406  SlogP: 2.4299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585727  Sterimol/B1: 2.43431  Sterimol/B2: 3.19696  Sterimol/B3: 4.13961
  Sterimol/B4: 9.0558  Sterimol/L: 17.7373 
 
 Surface and Volume Properties
  Accessible surface: 599.029  Positive charged surface: 333.223  Negative charged surface: 265.806  Volume: 321.125
  Hydrophobic surface: 465.446  Hydrophilic surface: 133.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.