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


PUBCHEM-ZINC06582385

 MMsINC code: MMs03808199
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(CC1NC(CO)C(O)C1O)c1ccccc1
InChI:   InChI=1/C12H17NO4S/c14-6-9-11(15)12(16)10(13-9)7-18(17)8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10+,11-,12-,18-/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)=86.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -0.98321  SlogP: -1.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763205  Sterimol/B1: 2.97692  Sterimol/B2: 3.91396  Sterimol/B3: 4.26402
  Sterimol/B4: 4.58309  Sterimol/L: 14.3867 
 
 Surface and Volume Properties
  Accessible surface: 490.43  Positive charged surface: 333.552  Negative charged surface: 156.878  Volume: 244.125
  Hydrophobic surface: 307.297  Hydrophilic surface: 183.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.