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


PUBCHEM-ZINC02879592

 MMsINC code: MMs02951850
Type: Neutral
Formula: C20H20FN5O2S2
SMILES:   s1cccc1C(=O)NCCc1nnc(SCC(=O)Nc2cc(F)ccc2)n1CC=C
InChI:   InChI=1/C20H20FN5O2S2/c1-2-10-26-17(8-9-22-19(28)16-7-4-11-29-16)24-25-20(26)30-13-18(27)23-15-6-3-5-14(21)12-15/h2-7,11-12H,1,8-10,13H2,(H,22,28)(H,23,27)

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)=65.5474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.543 g/mol  logS: -5.90216  SlogP: 3.63437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250319  Sterimol/B1: 2.43474  Sterimol/B2: 3.0901  Sterimol/B3: 4.06684
  Sterimol/B4: 8.43012  Sterimol/L: 24.1738 
 
 Surface and Volume Properties
  Accessible surface: 744.232  Positive charged surface: 382.484  Negative charged surface: 361.747  Volume: 396.25
  Hydrophobic surface: 533.286  Hydrophilic surface: 210.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.