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


CHEMDIV-ZINC06749613

 MMsINC code: MMs01012333
Type: Neutral
Formula: C21H21FN4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCc2ccccc2F)cc1CC
InChI:   InChI=1/C21H21FN4O2S/c1-3-14-9-16-18(29-14)10-17-21(28)25(24-19(4-2)26(16)17)12-20(27)23-11-13-7-5-6-8-15(13)22/h5-10H,3-4,11-12H2,1-2H3,(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)=80.6871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.08698  SlogP: 4.01447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398208  Sterimol/B1: 1.969  Sterimol/B2: 4.77665  Sterimol/B3: 5.47954
  Sterimol/B4: 6.01787  Sterimol/L: 21.3953 
 
 Surface and Volume Properties
  Accessible surface: 690.614  Positive charged surface: 408.023  Negative charged surface: 282.591  Volume: 377.375
  Hydrophobic surface: 541.867  Hydrophilic surface: 148.747
 
 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.