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


PUBCHEM-ZINC02045296

 MMsINC code: MMs02864643
Type: Neutral
Formula: C11H13NO3S
SMILES:   S(Cc1ccccc1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C11H13NO3S/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(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)=16.9494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -2.9019  SlogP: 2.3689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400143  Sterimol/B1: 2.19974  Sterimol/B2: 3.00968  Sterimol/B3: 3.31147
  Sterimol/B4: 5.04357  Sterimol/L: 15.9083 
 
 Surface and Volume Properties
  Accessible surface: 470.185  Positive charged surface: 265.115  Negative charged surface: 205.07  Volume: 221.25
  Hydrophobic surface: 277.024  Hydrophilic surface: 193.161
 
 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


MMs02864644
PUBCHEM-ZINC02045296