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


IBS-ZINC00530911

 MMsINC code: MMs01747727
Type: Neutral
Formula: C14H12FN5O2S
SMILES:   S(CC(=O)Nc1ccccc1F)c1nnc(n1N)-c1occc1
InChI:   InChI=1/C14H12FN5O2S/c15-9-4-1-2-5-10(9)17-12(21)8-23-14-19-18-13(20(14)16)11-6-3-7-22-11/h1-7H,8,16H2,(H,17,21)

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)=76.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.347 g/mol  logS: -6.13097  SlogP: 2.1218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00888387  Sterimol/B1: 2.097  Sterimol/B2: 2.66542  Sterimol/B3: 3.09223
  Sterimol/B4: 5.3207  Sterimol/L: 19.738 
 
 Surface and Volume Properties
  Accessible surface: 558.581  Positive charged surface: 288.64  Negative charged surface: 269.941  Volume: 280.625
  Hydrophobic surface: 384.277  Hydrophilic surface: 174.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.