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


ASINEX-ZINC00202247

 MMsINC code: MMs00091439
Type: Neutral
Formula: C13H10N4O2S
SMILES:   s1cc(nc1Nc1ncccn1)-c1ccc(O)cc1O
InChI:   InChI=1/C13H10N4O2S/c18-8-2-3-9(11(19)6-8)10-7-20-13(16-10)17-12-14-4-1-5-15-12/h1-7,18-19H,(H,14,15,16,17)

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)=44.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.315 g/mol  logS: -3.65245  SlogP: 2.7549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277553  Sterimol/B1: 2.13004  Sterimol/B2: 2.26757  Sterimol/B3: 3.81212
  Sterimol/B4: 4.21312  Sterimol/L: 16.8381 
 
 Surface and Volume Properties
  Accessible surface: 489.791  Positive charged surface: 316.686  Negative charged surface: 173.105  Volume: 248.625
  Hydrophobic surface: 333.04  Hydrophilic surface: 156.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.