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


PUBCHEM-ZINC04774523

 MMsINC code: MMs03169310
Type: Neutral
Formula: C20H19N7O6S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)c1ncnc2n(c3ncnc(N)c3c12)C1OC(CO)C(
O)C1O
InChI:   InChI=1/C20H19N7O6S/c21-16-12-13-18(24-8-25-19(13)34-6-9-1-3-10(4-2-9)27(31)32)26(17(12)23-7-22-16)20-15(30)14(29)11(5-28)33-20/h1-4,7-8,11,14-15,20,28-30H,5-6H2,(H2,21,22,23)/t11-,14+,15+,20-/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)=140.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.481 g/mol  logS: -6.71027  SlogP: 1.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562827  Sterimol/B1: 2.98288  Sterimol/B2: 3.79025  Sterimol/B3: 5.35388
  Sterimol/B4: 7.86356  Sterimol/L: 19.8484 
 
 Surface and Volume Properties
  Accessible surface: 711.323  Positive charged surface: 473.734  Negative charged surface: 226.551  Volume: 399.375
  Hydrophobic surface: 331.142  Hydrophilic surface: 380.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.