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


ASINEX-ZINC01019470

 MMsINC code: MMs00227911
Type: Tautomer
Formula: C21H15FN2O3S
SMILES:   s1ccnc1N1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1ccc(F)cc1
InChI:   InChI=1/C21H15FN2O3S/c1-12-2-4-14(5-3-12)18(25)16-17(13-6-8-15(22)9-7-13)24(20(27)19(16)26)21-23-10-11-28-21/h2-11,16-17H,1H3/t16-,17-/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)=88.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.426 g/mol  logS: -5.82507  SlogP: 3.84222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142125  Sterimol/B1: 2.94551  Sterimol/B2: 5.07945  Sterimol/B3: 5.31833
  Sterimol/B4: 5.90679  Sterimol/L: 16.3861 
 
 Surface and Volume Properties
  Accessible surface: 573.181  Positive charged surface: 304.109  Negative charged surface: 269.072  Volume: 342.25
  Hydrophobic surface: 459.614  Hydrophilic surface: 113.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00227909
ASINEX-ZINC01019470