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


ASINEX-ZINC05008202

 MMsINC code: MMs00435313
Type: Neutral
Formula: C17H17NO4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)c1ccccc1
InChI:   InChI=1/C17H17NO4S/c1-17(2)8-11-12(9-22-17)23-15(13(11)16(20)21)18-14(19)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19)(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)=93.4205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.392 g/mol  logS: -4.39669  SlogP: 3.81627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316355  Sterimol/B1: 2.65146  Sterimol/B2: 3.89513  Sterimol/B3: 4.61761
  Sterimol/B4: 4.91017  Sterimol/L: 17.3363 
 
 Surface and Volume Properties
  Accessible surface: 552.621  Positive charged surface: 310.464  Negative charged surface: 242.157  Volume: 297.375
  Hydrophobic surface: 377.695  Hydrophilic surface: 174.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00435314
ASINEX-ZINC05008202