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


CHEMBRIDGE-ZINC02361816

 MMsINC code: MMs00708238
Type: Neutral
Formula: C14H13NO6S
SMILES:   s1c2c(nc1C(OC(=O)C)C(OC(=O)C)C(O)=O)cccc2
InChI:   InChI=1/C14H13NO6S/c1-7(16)20-11(12(14(18)19)21-8(2)17)13-15-9-5-3-4-6-10(9)22-13/h3-6,11-12H,1-2H3,(H,18,19)/t11-,12-/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)=44.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.325 g/mol  logS: -2.70227  SlogP: 2.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164318  Sterimol/B1: 2.0902  Sterimol/B2: 2.13047  Sterimol/B3: 5.51874
  Sterimol/B4: 8.65939  Sterimol/L: 13.5239 
 
 Surface and Volume Properties
  Accessible surface: 540.162  Positive charged surface: 291.587  Negative charged surface: 248.575  Volume: 271.75
  Hydrophobic surface: 387.285  Hydrophilic surface: 152.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00708239
CHEMBRIDGE-ZINC02361816