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


NCID-ZINC01592119

 MMsINC code: MMs02246685
Type: Neutral
Formula: C13H18O7S
SMILES:   S(=O)(=O)(C1OC(CO)C(O)C(O)C1O)c1ccc(cc1)C
InChI:   InChI=1/C13H18O7S/c1-7-2-4-8(5-3-7)21(18,19)13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11-,12+,13+/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)=103.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.346 g/mol  logS: -1.36154  SlogP: -1.43138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119209  Sterimol/B1: 3.29421  Sterimol/B2: 4.42991  Sterimol/B3: 4.52417
  Sterimol/B4: 5.97403  Sterimol/L: 13.848 
 
 Surface and Volume Properties
  Accessible surface: 512.088  Positive charged surface: 329.152  Negative charged surface: 182.936  Volume: 268.375
  Hydrophobic surface: 300.035  Hydrophilic surface: 212.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02246686
NCID-ZINC01592119