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


PUBCHEM-ZINC06883881

 MMsINC code: MMs03888090
Type: Neutral
Formula: C9H13NO4S
SMILES:   s1cccc1C(=O)NCC(O)(CO)CO
InChI:   InChI=1/C9H13NO4S/c11-5-9(14,6-12)4-10-8(13)7-2-1-3-15-7/h1-3,11-12,14H,4-6H2,(H,10,13)

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)=48.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.272 g/mol  logS: -0.73006  SlogP: -0.8064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796629  Sterimol/B1: 3.4281  Sterimol/B2: 3.53243  Sterimol/B3: 3.6051
  Sterimol/B4: 3.72939  Sterimol/L: 14.2297 
 
 Surface and Volume Properties
  Accessible surface: 431.476  Positive charged surface: 258.785  Negative charged surface: 172.691  Volume: 202.625
  Hydrophobic surface: 263.868  Hydrophilic surface: 167.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.