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


NCID-ZINC05339366

 MMsINC code: MMs02452414
Type: Neutral
Formula: C14H20O6S
SMILES:   S(Cc1ccccc1)C1OC(C(O)CO)C(O)C(O)C1O
InChI:   InChI=1/C14H20O6S/c15-6-9(16)13-11(18)10(17)12(19)14(20-13)21-7-8-4-2-1-3-5-8/h1-5,9-19H,6-7H2/t9-,10-,11+,12-,13+,14-/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)=107.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.374 g/mol  logS: -1.50983  SlogP: -0.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935837  Sterimol/B1: 2.87558  Sterimol/B2: 3.77027  Sterimol/B3: 5.2736
  Sterimol/B4: 6.17523  Sterimol/L: 14.5252 
 
 Surface and Volume Properties
  Accessible surface: 539.398  Positive charged surface: 365.815  Negative charged surface: 173.583  Volume: 281.875
  Hydrophobic surface: 323.025  Hydrophilic surface: 216.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.