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


IBS-ZINC00532465

 MMsINC code: MMs01748249
Type: Neutral
Formula: C15H11FN4OS
SMILES:   Sc1nnc(n1\N=C\c1ccccc1O)-c1ccc(F)cc1
InChI:   InChI=1/C15H11FN4OS/c16-12-7-5-10(6-8-12)14-18-19-15(22)20(14)17-9-11-3-1-2-4-13(11)21/h1-9,21H,(H,19,22)/b17-9+

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)=108.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.344 g/mol  logS: -6.12294  SlogP: 2.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114856  Sterimol/B1: 2.72852  Sterimol/B2: 4.57682  Sterimol/B3: 4.97823
  Sterimol/B4: 7.63026  Sterimol/L: 13.7348 
 
 Surface and Volume Properties
  Accessible surface: 523.571  Positive charged surface: 245.08  Negative charged surface: 278.49  Volume: 272.75
  Hydrophobic surface: 380.22  Hydrophilic surface: 143.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.