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


ASINEX-ZINC03882886

 MMsINC code: MMs00291770
Type: Neutral
Formula: C13H12N2O3S
SMILES:   S(C(C(O)=O)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C13H12N2O3S/c1-8(12(17)18)19-13-14-10(7-11(16)15-13)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,18)(H,14,15,16)/t8-/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)=24.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -4.10419  SlogP: 1.7196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407183  Sterimol/B1: 2.3173  Sterimol/B2: 3.78991  Sterimol/B3: 4.111
  Sterimol/B4: 7.15765  Sterimol/L: 13.6986 
 
 Surface and Volume Properties
  Accessible surface: 477.54  Positive charged surface: 240.856  Negative charged surface: 236.684  Volume: 243.625
  Hydrophobic surface: 251.618  Hydrophilic surface: 225.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00291771
ASINEX-ZINC03882886