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


ASINEX-ZINC00905086

 MMsINC code: MMs00214477
Type: Neutral
Formula: C20H24FN5O2S
SMILES:   S(CC(=O)N(CC)CC)c1nnc(n1Cc1occc1)CNc1ccc(F)cc1
InChI:   InChI=1/C20H24FN5O2S/c1-3-25(4-2)19(27)14-29-20-24-23-18(26(20)13-17-6-5-11-28-17)12-22-16-9-7-15(21)8-10-16/h5-11,22H,3-4,12-14H2,1-2H3

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)=59.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.43216  SlogP: 4.1639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355643  Sterimol/B1: 3.31128  Sterimol/B2: 3.61741  Sterimol/B3: 6.11281
  Sterimol/B4: 6.15625  Sterimol/L: 20.6844 
 
 Surface and Volume Properties
  Accessible surface: 709.398  Positive charged surface: 400.654  Negative charged surface: 308.743  Volume: 390.75
  Hydrophobic surface: 535.566  Hydrophilic surface: 173.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.