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


NIH-ZINC06577739

 MMsINC code: MMs02542062
Type: Neutral
Formula: C20H19FN6OS2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1-c1ccc(F)cc1)Cc1n(ccc1)C)C
InChI:   InChI=1/C20H19FN6OS2/c1-13-11-29-19(22-13)23-18(28)12-30-20-25-24-17(10-16-4-3-9-26(16)2)27(20)15-7-5-14(21)6-8-15/h3-9,11H,10,12H2,1-2H3,(H,22,23,28)

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)=92.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.543 g/mol  logS: -5.52546  SlogP: 4.19059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525356  Sterimol/B1: 3.81792  Sterimol/B2: 4.31213  Sterimol/B3: 4.86979
  Sterimol/B4: 7.18836  Sterimol/L: 19.3772 
 
 Surface and Volume Properties
  Accessible surface: 690.113  Positive charged surface: 386.173  Negative charged surface: 303.941  Volume: 391.625
  Hydrophobic surface: 520.105  Hydrophilic surface: 170.008
 
 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.