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


PUBCHEM-ZINC00896222

 MMsINC code: MMs02741718
Type: Neutral
Formula: C20H13FN4O3S2
SMILES:   s1nc(c2ncnc(SCC(=O)Nc3cc4OCOc4cc3)c12)-c1ccc(F)cc1
InChI:   InChI=1/C20H13FN4O3S2/c21-12-3-1-11(2-4-12)17-18-19(30-25-17)20(23-9-22-18)29-8-16(26)24-13-5-6-14-15(7-13)28-10-27-14/h1-7,9H,8,10H2,(H,24,26)

Download   format file 
Drug Similarity  |  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)=94.8088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.479 g/mol  logS: -6.77902  SlogP: 4.3519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00725519  Sterimol/B1: 2.61702  Sterimol/B2: 3.14832  Sterimol/B3: 3.31577
  Sterimol/B4: 5.51883  Sterimol/L: 23.538 
 
 Surface and Volume Properties
  Accessible surface: 673.999  Positive charged surface: 426.73  Negative charged surface: 247.269  Volume: 365.375
  Hydrophobic surface: 467.994  Hydrophilic surface: 206.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.