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


NCID-ZINC04946515

 MMsINC code: MMs02418160
Type: Neutral
Formula: C14H20O8S
SMILES:   S(OC1C(OC)C(O)C(O)C(O)C1O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H20O8S/c1-7-3-5-8(6-4-7)23(19,20)22-14-12(18)10(16)9(15)11(17)13(14)21-2/h3-6,9-18H,1-2H3/t9-,10+,11-,12+,13-,14+/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)=134.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.372 g/mol  logS: -1.73537  SlogP: -1.45888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131059  Sterimol/B1: 3.31905  Sterimol/B2: 3.95583  Sterimol/B3: 4.64513
  Sterimol/B4: 6.60238  Sterimol/L: 14.1572 
 
 Surface and Volume Properties
  Accessible surface: 526.119  Positive charged surface: 350.778  Negative charged surface: 175.341  Volume: 292.75
  Hydrophobic surface: 325.97  Hydrophilic surface: 200.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.