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


PUBCHEM-ZINC02562385

 MMsINC code: MMs02901540
Type: Neutral
Formula: C6H13NO3S
SMILES:   S(C)C1C(N)C(O)C(O)C1O
InChI:   InChI=1/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+/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)=68.8709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: 0.185  SlogP: -1.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177971  Sterimol/B1: 3.05117  Sterimol/B2: 3.30969  Sterimol/B3: 3.4636
  Sterimol/B4: 4.42446  Sterimol/L: 10.735 
 
 Surface and Volume Properties
  Accessible surface: 347.939  Positive charged surface: 240.792  Negative charged surface: 107.147  Volume: 160.25
  Hydrophobic surface: 149.693  Hydrophilic surface: 198.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02901541
PUBCHEM-ZINC02562385