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


ASINEX-ZINC01336070

 MMsINC code: MMs00238587
Type: Neutral
Formula: C23H27FN2O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1F)C1CC1
InChI:   InChI=1/C23H27FN2O2S/c24-20-11-5-4-10-19(20)22(23(28)25-16-7-2-1-3-8-16)26(17-12-13-17)21(27)15-18-9-6-14-29-18/h4-6,9-11,14,16-17,22H,1-3,7-8,12-13,15H2,(H,25,28)/t22-/m1/s1

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)=135.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.545 g/mol  logS: -5.55213  SlogP: 4.70637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120527  Sterimol/B1: 3.2617  Sterimol/B2: 3.3218  Sterimol/B3: 5.14036
  Sterimol/B4: 8.9018  Sterimol/L: 17.6701 
 
 Surface and Volume Properties
  Accessible surface: 662.657  Positive charged surface: 402.916  Negative charged surface: 259.741  Volume: 392.25
  Hydrophobic surface: 595.92  Hydrophilic surface: 66.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.