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


ASINEX-ZINC00432137

 MMsINC code: MMs00134655
Type: Neutral
Formula: C14H13NO3S
SMILES:   s1c(NC(=O)c2ccccc2)c(cc1CC)C(O)=O
InChI:   InChI=1/C14H13NO3S/c1-2-10-8-11(14(17)18)13(19-10)15-12(16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)(H,17,18)

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)=48.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -3.80444  SlogP: 3.26097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188573  Sterimol/B1: 2.0736  Sterimol/B2: 2.61019  Sterimol/B3: 3.45795
  Sterimol/B4: 7.43036  Sterimol/L: 15.61 
 
 Surface and Volume Properties
  Accessible surface: 489.964  Positive charged surface: 278.887  Negative charged surface: 211.076  Volume: 249
  Hydrophobic surface: 347.152  Hydrophilic surface: 142.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00134656
ASINEX-ZINC00432137