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


PUBCHEM-ZINC05929724

 MMsINC code: MMs03448639
Type: Neutral
Formula: C10H15NO4S
SMILES:   S(=O)(=O)(NCC(O)CO)c1ccc(cc1)C
InChI:   InChI=1/C10H15NO4S/c1-8-2-4-10(5-3-8)16(14,15)11-6-9(13)7-12/h2-5,9,11-13H,6-7H2,1H3/t9-/m0/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)=27.1358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.299 g/mol  logS: -1.2917  SlogP: -0.37348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924323  Sterimol/B1: 2.49314  Sterimol/B2: 2.93247  Sterimol/B3: 4.08558
  Sterimol/B4: 6.60486  Sterimol/L: 13.8337 
 
 Surface and Volume Properties
  Accessible surface: 459.527  Positive charged surface: 274.581  Negative charged surface: 184.946  Volume: 218.375
  Hydrophobic surface: 283.959  Hydrophilic surface: 175.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.