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


PUBCHEM-ZINC06567199

 MMsINC code: MMs03801194
Type: Neutral
Formula: C14H14N4O4S
SMILES:   s1cccc1-c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H14N4O4S/c19-4-7-11(20)12(21)14(22-7)18-6-17-10-9(8-2-1-3-23-8)15-5-16-13(10)18/h1-3,5-7,11-12,14,19-21H,4H2/t7-,11-,12+,14-/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)=97.6215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.356 g/mol  logS: -2.94827  SlogP: 0.2618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490988  Sterimol/B1: 3.46393  Sterimol/B2: 3.50778  Sterimol/B3: 3.76953
  Sterimol/B4: 5.94723  Sterimol/L: 16.0558 
 
 Surface and Volume Properties
  Accessible surface: 543.464  Positive charged surface: 362.37  Negative charged surface: 181.094  Volume: 282.125
  Hydrophobic surface: 324.386  Hydrophilic surface: 219.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03801195
PUBCHEM-ZINC06567199