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


ASINEX-ZINC00920533

 MMsINC code: MMs00220819
Type: Neutral
Formula: C27H25FN4O3S
SMILES:   S(CC(=O)Nc1c(cccc1C)C)c1ncc(n1CC(=O)Nc1cc(O)ccc1)-c1ccc(F)cc
1
InChI:   InChI=1/C27H25FN4O3S/c1-17-5-3-6-18(2)26(17)31-25(35)16-36-27-29-14-23(19-9-11-20(28)12-10-19)32(27)15-24(34)30-21-7-4-8-22(33)13-21/h3-14,33H,15-16H2,1-2H3,(H,30,34)(H,31,35)

Download   format file 
Drug Similarity  |  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)=143.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.586 g/mol  logS: -8.14826  SlogP: 5.64754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832985  Sterimol/B1: 2.27416  Sterimol/B2: 6.02697  Sterimol/B3: 7.02523
  Sterimol/B4: 8.175  Sterimol/L: 19.9911 
 
 Surface and Volume Properties
  Accessible surface: 808.266  Positive charged surface: 472.697  Negative charged surface: 335.569  Volume: 463.25
  Hydrophobic surface: 659.17  Hydrophilic surface: 149.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.