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


CHEMBRIDGE-ZINC04842932

 MMsINC code: MMs00800331
Type: Neutral
Formula: C20H21FN4OS
SMILES:   S(Cc1cc(ccc1)C)c1nnc(n1C)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C20H21FN4OS/c1-13-7-6-8-15(11-13)12-27-20-24-23-18(25(20)3)14(2)22-19(26)16-9-4-5-10-17(16)21/h4-11,14H,12H2,1-3H3,(H,22,26)/t14-/m1/s1

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)=55.1843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.11039  SlogP: 4.76702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403285  Sterimol/B1: 2.80682  Sterimol/B2: 4.36143  Sterimol/B3: 4.81414
  Sterimol/B4: 5.51492  Sterimol/L: 20.8943 
 
 Surface and Volume Properties
  Accessible surface: 676.478  Positive charged surface: 389.986  Negative charged surface: 286.491  Volume: 363.5
  Hydrophobic surface: 553.867  Hydrophilic surface: 122.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.