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


NCID-ZINC05339329

 MMsINC code: MMs02452396
Type: Neutral
Formula: C13H19NO10S
SMILES:   S(OCC(O)C(O)C(O)C(O)CO[N+](=O)[O-])(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H19NO10S/c1-8-2-4-9(5-3-8)25(21,22)24-7-11(16)13(18)12(17)10(15)6-23-14(19)20/h2-5,10-13,15-18H,6-7H2,1H3/t10-,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)=107.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.358 g/mol  logS: -2.33738  SlogP: -1.64778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493203  Sterimol/B1: 2.25491  Sterimol/B2: 3.29022  Sterimol/B3: 3.57989
  Sterimol/B4: 7.95316  Sterimol/L: 18.4394 
 
 Surface and Volume Properties
  Accessible surface: 600.211  Positive charged surface: 294.669  Negative charged surface: 305.543  Volume: 304.75
  Hydrophobic surface: 295.283  Hydrophilic surface: 304.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.