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


ASINEX-ZINC00168611

 MMsINC code: MMs00083527
Type: Neutral
Formula: C11H13NO3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C)CC(O)=O
InChI:   InChI=1/C11H13NO3S/c1-8-2-4-9(5-3-8)12-10(13)6-16-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)

Download   format file 
Drug Similarity  |  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)=61.3447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -3.04861  SlogP: 1.75132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161406  Sterimol/B1: 2.32825  Sterimol/B2: 2.87169  Sterimol/B3: 2.92705
  Sterimol/B4: 4.83142  Sterimol/L: 16.9073 
 
 Surface and Volume Properties
  Accessible surface: 476.762  Positive charged surface: 288.526  Negative charged surface: 188.236  Volume: 221
  Hydrophobic surface: 301.36  Hydrophilic surface: 175.402
 
 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


MMs00083528
ASINEX-ZINC00168611