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


PUBCHEM-ZINC05893340

 MMsINC code: MMs03432744
Type: Neutral
Formula: C14H12FN5OS2
SMILES:   s1ccnc1NC(=O)c1cc(Sc2nccn2C)c(F)cc1N
InChI:   InChI=1/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)

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)=68.4754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -4.78733  SlogP: 3.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667161  Sterimol/B1: 2.79772  Sterimol/B2: 3.2479  Sterimol/B3: 5.48551
  Sterimol/B4: 7.51158  Sterimol/L: 16.3626 
 
 Surface and Volume Properties
  Accessible surface: 555.612  Positive charged surface: 352.039  Negative charged surface: 203.573  Volume: 291.875
  Hydrophobic surface: 413.361  Hydrophilic surface: 142.251
 
 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.