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


PUBCHEM-ZINC04762243

 MMsINC code: MMs03167652
Type: Neutral
Formula: C12H17NO6S
SMILES:   S(C1(OC(CO)C(O)C(O)C1O)O)c1ccccc1N
InChI:   InChI=1/C12H17NO6S/c13-6-3-1-2-4-8(6)20-12(18)11(17)10(16)9(15)7(5-14)19-12/h1-4,7,9-11,14-18H,5,13H2/t7-,9+,10+,11-,12-/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)=99.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.335 g/mol  logS: -1.51786  SlogP: -1.5192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925141  Sterimol/B1: 3.04378  Sterimol/B2: 3.72527  Sterimol/B3: 4.22298
  Sterimol/B4: 6.02653  Sterimol/L: 13.0395 
 
 Surface and Volume Properties
  Accessible surface: 478.583  Positive charged surface: 330.452  Negative charged surface: 148.13  Volume: 254.5
  Hydrophobic surface: 223.238  Hydrophilic surface: 255.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03167653
PUBCHEM-ZINC04762243