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


ASINEX-ZINC04070868

 MMsINC code: MMs00301920
Type: Neutral
Formula: C22H17NO4S
SMILES:   S(CCCN1C(=O)c2c3c(cccc3ccc2)C1=O)c1ccccc1C(O)=O
InChI:   InChI=1/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)

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)=86.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.447 g/mol  logS: -6.79952  SlogP: 4.3164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761458  Sterimol/B1: 3.31449  Sterimol/B2: 4.83597  Sterimol/B3: 4.84229
  Sterimol/B4: 6.49041  Sterimol/L: 18.5674 
 
 Surface and Volume Properties
  Accessible surface: 640.352  Positive charged surface: 343.1  Negative charged surface: 284.225  Volume: 352.75
  Hydrophobic surface: 469.206  Hydrophilic surface: 171.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00301921
ASINEX-ZINC04070868