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


PUBCHEM-ZINC06235690

 MMsINC code: MMs03628907
Type: Neutral
Formula: C16H17N4O5PS
SMILES:   S\1c2c(N(C)/C/1=N\N=C\c1c(O)c(ncc1COP(O)(O)=O)C)cccc2
InChI:   InChI=1/C16H17N4O5PS/c1-10-15(21)12(11(7-17-10)9-25-26(22,23)24)8-18-19-16-20(2)13-5-3-4-6-14(13)27-16/h3-8,21H,9H2,1-2H3,(H2,22,23,24)/b18-8+,19-16+

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)=34.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.375 g/mol  logS: -2.46528  SlogP: 1.83312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018534  Sterimol/B1: 2.20286  Sterimol/B2: 3.06238  Sterimol/B3: 3.41321
  Sterimol/B4: 9.33541  Sterimol/L: 19.5764 
 
 Surface and Volume Properties
  Accessible surface: 632.089  Positive charged surface: 376.598  Negative charged surface: 255.491  Volume: 341.375
  Hydrophobic surface: 365.572  Hydrophilic surface: 266.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs03628908
PUBCHEM-ZINC06235690