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


CHEMBRIDGE-ZINC02748993

 MMsINC code: MMs00715084
Type: Neutral
Formula: C19H17NO3S
SMILES:   s1c2c(cccc2)c(C(OCC)=O)c1NC(=O)Cc1ccccc1
InChI:   InChI=1/C19H17NO3S/c1-2-23-19(22)17-14-10-6-7-11-15(14)24-18(17)20-16(21)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21)

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)=82.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.415 g/mol  logS: -5.93697  SlogP: 4.25917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610653  Sterimol/B1: 2.43801  Sterimol/B2: 2.96199  Sterimol/B3: 4.6252
  Sterimol/B4: 10.3181  Sterimol/L: 16.3695 
 
 Surface and Volume Properties
  Accessible surface: 602.992  Positive charged surface: 343.96  Negative charged surface: 254.376  Volume: 319.625
  Hydrophobic surface: 519.526  Hydrophilic surface: 83.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.