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


ASINEX-ZINC00800059

 MMsINC code: MMs00169651
Type: Neutral
Formula: C24H29F3N2O2S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)c1ccc(cc1)C(CC)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H29F3N2O2S/c1-3-16(2)17-11-13-19(14-12-17)29(23(31)24(25,26)27)21(20-10-7-15-32-20)22(30)28-18-8-5-4-6-9-18/h7,10-16,18,21H,3-6,8-9H2,1-2H3,(H,28,30)/t16-,21+/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)=153.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.568 g/mol  logS: -7.80183  SlogP: 6.8625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11023  Sterimol/B1: 2.6787  Sterimol/B2: 3.52962  Sterimol/B3: 7.47937
  Sterimol/B4: 9.38155  Sterimol/L: 18.0247 
 
 Surface and Volume Properties
  Accessible surface: 724.911  Positive charged surface: 431.529  Negative charged surface: 293.381  Volume: 426.25
  Hydrophobic surface: 573.786  Hydrophilic surface: 151.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.