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


IBS-ZINC00529738

 MMsINC code: MMs01747317
Type: Neutral
Formula: C15H11FN4OS
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1)-c1ccccc1F
InChI:   InChI=1/C15H11FN4OS/c16-13-4-2-1-3-12(13)14-18-19-15(22)20(14)17-9-10-5-7-11(21)8-6-10/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)=98.2925 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: 0.0884415  Sterimol/B1: 3.0429  Sterimol/B2: 3.36102  Sterimol/B3: 4.26902
  Sterimol/B4: 9.15814  Sterimol/L: 14.4629 
 
 Surface and Volume Properties
  Accessible surface: 528.984  Positive charged surface: 254.111  Negative charged surface: 274.873  Volume: 274.625
  Hydrophobic surface: 369.797  Hydrophilic surface: 159.187
 
 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.