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


CHEMDIV-ZINC03020762

 MMsINC code: MMs00902796
Type: Neutral
Formula: C21H24ClFN2O3S
SMILES:   Clc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CC(CC(C2)C)C)ccc1F
InChI:   InChI=1/C21H24ClFN2O3S/c1-14-9-15(2)13-25(12-14)29(27,28)17-7-8-20(23)18(10-17)21(26)24-11-16-5-3-4-6-19(16)22/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,24,26)/t14-,15-/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)=55.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.951 g/mol  logS: -5.39943  SlogP: 4.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129367  Sterimol/B1: 3.03516  Sterimol/B2: 3.87582  Sterimol/B3: 5.66961
  Sterimol/B4: 6.80366  Sterimol/L: 15.6079 
 
 Surface and Volume Properties
  Accessible surface: 657.13  Positive charged surface: 359.147  Negative charged surface: 297.983  Volume: 388.5
  Hydrophobic surface: 533.464  Hydrophilic surface: 123.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.