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


ASINEX-ZINC04852014

 MMsINC code: MMs00382331
Type: Neutral
Formula: C19H21FN4O2S
SMILES:   S(CC(=O)NC(CC)C)c1nnc(n1-c1ccc(F)cc1)-c1ccoc1C
InChI:   InChI=1/C19H21FN4O2S/c1-4-12(2)21-17(25)11-27-19-23-22-18(16-9-10-26-13(16)3)24(19)15-7-5-14(20)6-8-15/h5-10,12H,4,11H2,1-3H3,(H,21,25)/t12-/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)=88.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -7.24583  SlogP: 3.98162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526076  Sterimol/B1: 2.10635  Sterimol/B2: 5.05363  Sterimol/B3: 5.51497
  Sterimol/B4: 7.52047  Sterimol/L: 18.164 
 
 Surface and Volume Properties
  Accessible surface: 657.108  Positive charged surface: 368.164  Negative charged surface: 288.944  Volume: 361.25
  Hydrophobic surface: 507.895  Hydrophilic surface: 149.213
 
 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.