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


PUBCHEM-ZINC00240361

 MMsINC code: MMs02644560
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C10H13NO4S/c1-11(2)16(13,14)9-6-4-8(5-7-9)10(12)15-3/h4-7H,1-3H3

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)=34.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -1.68017  SlogP: 0.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731101  Sterimol/B1: 2.1779  Sterimol/B2: 2.79178  Sterimol/B3: 4.47682
  Sterimol/B4: 5.45904  Sterimol/L: 13.7686 
 
 Surface and Volume Properties
  Accessible surface: 443.275  Positive charged surface: 307.349  Negative charged surface: 135.926  Volume: 216.125
  Hydrophobic surface: 347.256  Hydrophilic surface: 96.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.