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


ENAMINE-ZINC03291603

 MMsINC code: MMs01353586
Type: Neutral
Formula: C24H21ClN2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(Oc1ccc(cc1)-c1ccc(cc1)C#N)=O
InChI:   InChI=1/C24H21ClN2O4S/c1-3-27(4-2)32(29,30)23-15-20(11-14-22(23)25)24(28)31-21-12-9-19(10-13-21)18-7-5-17(16-26)6-8-18/h5-15H,3-4H2,1-2H3

Download   format file 
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)=126.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.961 g/mol  logS: -7.57852  SlogP: 5.12838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445465  Sterimol/B1: 2.37753  Sterimol/B2: 4.54868  Sterimol/B3: 5.66223
  Sterimol/B4: 6.36911  Sterimol/L: 22.6677 
 
 Surface and Volume Properties
  Accessible surface: 714.889  Positive charged surface: 353.412  Negative charged surface: 351.634  Volume: 419.375
  Hydrophobic surface: 518.929  Hydrophilic surface: 195.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.