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


NCID-ZINC05614831

 MMsINC code: MMs02480532
Type: Neutral
Formula: C14H15N3O6S
SMILES:   S(O)(=O)(=O)c1ccc(N=Nc2nc(C)c(O)c(CO)c2CO)cc1
InChI:   InChI=1/C14H15N3O6S/c1-8-13(20)11(6-18)12(7-19)14(15-8)17-16-9-2-4-10(5-3-9)24(21,22)23/h2-5,18-20H,6-7H2,1H3,(H,21,22,23)/b17-16+

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)=70.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.355 g/mol  logS: -1.87435  SlogP: 1.70942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201828  Sterimol/B1: 2.03739  Sterimol/B2: 2.85052  Sterimol/B3: 2.95701
  Sterimol/B4: 8.27882  Sterimol/L: 16.4605 
 
 Surface and Volume Properties
  Accessible surface: 576.51  Positive charged surface: 335.551  Negative charged surface: 240.959  Volume: 291.875
  Hydrophobic surface: 291.369  Hydrophilic surface: 285.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02480533
NCID-ZINC05614831