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


ASINEX-ZINC04832870

 MMsINC code: MMs00375826
Type: Neutral
Formula: C18H17N5O2S
SMILES:   s1c2c(nc1N\N=C(\N=Nc1ccc(cc1)C(O)=O)/CCC)cccc2
InChI:   InChI=1/C18H17N5O2S/c1-2-5-16(21-20-13-10-8-12(9-11-13)17(24)25)22-23-18-19-14-6-3-4-7-15(14)26-18/h3-4,6-11H,2,5H2,1H3,(H,19,23)(H,24,25)/b21-20+,22-16-

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)=79.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.433 g/mol  logS: -5.43765  SlogP: 5.3039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00570645  Sterimol/B1: 2.08774  Sterimol/B2: 2.41306  Sterimol/B3: 2.48706
  Sterimol/B4: 11.5171  Sterimol/L: 19.1832 
 
 Surface and Volume Properties
  Accessible surface: 653.637  Positive charged surface: 374.587  Negative charged surface: 279.05  Volume: 335.125
  Hydrophobic surface: 465.213  Hydrophilic surface: 188.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00375827
ASINEX-ZINC04832870