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


PUBCHEM-ZINC02030258

 MMsINC code: MMs02858819
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1cccc1CC(NC(=O)CC)C(O)=O
InChI:   InChI=1/C10H13NO3S/c1-2-9(12)11-8(10(13)14)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)(H,13,14)/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)=26.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.60412  SlogP: 1.26997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123621  Sterimol/B1: 2.54353  Sterimol/B2: 3.63903  Sterimol/B3: 4.1556
  Sterimol/B4: 7.36372  Sterimol/L: 11.5145 
 
 Surface and Volume Properties
  Accessible surface: 430.999  Positive charged surface: 248.714  Negative charged surface: 182.285  Volume: 208.875
  Hydrophobic surface: 292.14  Hydrophilic surface: 138.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02858820
PUBCHEM-ZINC02030258