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


PUBCHEM-ZINC02015799

 MMsINC code: MMs02852083
Type: Neutral
Formula: C10H13NO3S
SMILES:   S(Cc1c[nH+]c(C)c([O-])c1CO)C(=O)C
InChI:   InChI=1/C10H13NO3S/c1-6-10(14)9(4-12)8(3-11-6)5-15-7(2)13/h3,12,14H,4-5H2,1-2H3

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)=41.7781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.44537  SlogP: 1.75772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706884  Sterimol/B1: 2.79569  Sterimol/B2: 3.49871  Sterimol/B3: 3.57174
  Sterimol/B4: 5.13901  Sterimol/L: 13.5379 
 
 Surface and Volume Properties
  Accessible surface: 431.257  Positive charged surface: 275.612  Negative charged surface: 155.645  Volume: 206.875
  Hydrophobic surface: 240.502  Hydrophilic surface: 190.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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.