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


CHEMBRIDGE-ZINC02886070

 MMsINC code: MMs00735805
Type: Neutral
Formula: C20H21FN4O2S
SMILES:   S(CCOc1ccccc1)c1nnc(n1CC)CNC(=O)c1ccccc1F
InChI:   InChI=1/C20H21FN4O2S/c1-2-25-18(14-22-19(26)16-10-6-7-11-17(16)21)23-24-20(25)28-13-12-27-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,26)

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)=59.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.71329  SlogP: 4.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391939  Sterimol/B1: 2.01166  Sterimol/B2: 2.86152  Sterimol/B3: 4.78014
  Sterimol/B4: 8.79303  Sterimol/L: 22.4672 
 
 Surface and Volume Properties
  Accessible surface: 698.6  Positive charged surface: 398.385  Negative charged surface: 300.215  Volume: 372.625
  Hydrophobic surface: 555.234  Hydrophilic surface: 143.366
 
 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.