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


ENAMINE-ZINC03363018

 MMsINC code: MMs01396935
Type: Neutral
Formula: C21H15FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(cc1)C#N)C)Cc1ccc(F)cc1
InChI:   InChI=1/C21H15FN4OS/c1-13-18-10-19(20(27)24-17-8-4-14(11-23)5-9-17)28-21(18)26(25-13)12-15-2-6-16(22)7-3-15/h2-10H,12H2,1H3,(H,24,27)

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)=104.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.442 g/mol  logS: -6.82997  SlogP: 4.984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365804  Sterimol/B1: 2.27413  Sterimol/B2: 2.7085  Sterimol/B3: 4.67984
  Sterimol/B4: 9.59339  Sterimol/L: 20.0127 
 
 Surface and Volume Properties
  Accessible surface: 652.211  Positive charged surface: 326.335  Negative charged surface: 320.146  Volume: 352.625
  Hydrophobic surface: 511.379  Hydrophilic surface: 140.832
 
 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.