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


IFLAB-ZINC02723639

 MMsINC code: MMs02002671
Type: Neutral
Formula: C18H13FN4OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nccn1-c1ccc(F)cc1)cccc2
InChI:   InChI=1/C18H13FN4OS2/c19-12-5-7-13(8-6-12)23-10-9-20-18(23)25-11-16(24)22-17-21-14-3-1-2-4-15(14)26-17/h1-10H,11H2,(H,21,22,24)

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)=83.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.459 g/mol  logS: -6.90837  SlogP: 4.3519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147316  Sterimol/B1: 3.02305  Sterimol/B2: 3.22207  Sterimol/B3: 5.38291
  Sterimol/B4: 5.95663  Sterimol/L: 19.1009 
 
 Surface and Volume Properties
  Accessible surface: 628.55  Positive charged surface: 343.926  Negative charged surface: 284.624  Volume: 331.25
  Hydrophobic surface: 490.401  Hydrophilic surface: 138.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.