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


ASINEX-ZINC00702458

 MMsINC code: MMs00149114
Type: Neutral
Formula: C18H17FN4OS2
SMILES:   s1c(cnc1NC(=O)CSc1nc(cc(n1)C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C18H17FN4OS2/c1-11-7-12(2)22-18(21-11)25-10-16(24)23-17-20-9-15(26-17)8-13-3-5-14(19)6-4-13/h3-7,9H,8,10H2,1-2H3,(H,20,23,24)

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)=50.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.491 g/mol  logS: -6.25629  SlogP: 4.01061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410474  Sterimol/B1: 1.969  Sterimol/B2: 3.78413  Sterimol/B3: 4.72761
  Sterimol/B4: 6.97925  Sterimol/L: 20.2287 
 
 Surface and Volume Properties
  Accessible surface: 662.992  Positive charged surface: 386.455  Negative charged surface: 276.537  Volume: 347.125
  Hydrophobic surface: 535.536  Hydrophilic surface: 127.456
 
 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.