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


ENAMINE-ZINC03579102

 MMsINC code: MMs01516776
Type: Neutral
Formula: C24H25ClN2O4S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(OCC)cc1)CC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C24H25ClN2O4S/c1-3-31-21-11-13-22(14-12-21)32(29,30)27(16-19-8-4-5-10-23(19)25)17-24(28)26-20-9-6-7-18(2)15-20/h4-15H,3,16-17H2,1-2H3,(H,26,28)

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)=107.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.993 g/mol  logS: -6.64857  SlogP: 5.14312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10887  Sterimol/B1: 2.39498  Sterimol/B2: 3.47969  Sterimol/B3: 5.48672
  Sterimol/B4: 11.6196  Sterimol/L: 17.3325 
 
 Surface and Volume Properties
  Accessible surface: 740.209  Positive charged surface: 429.891  Negative charged surface: 310.318  Volume: 435.75
  Hydrophobic surface: 639.148  Hydrophilic surface: 101.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.