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


ENAMINE-ZINC03458790

 MMsINC code: MMs01455759
Type: Neutral
Formula: C21H25NO4S2
SMILES:   S(C)c1ccc(cc1)COC(=O)\C=C\c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C21H25NO4S2/c1-4-22(5-2)28(24,25)20-13-8-17(9-14-20)10-15-21(23)26-16-18-6-11-19(27-3)12-7-18/h6-15H,4-5,16H2,1-3H3/b15-10+

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)=59.6524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.566 g/mol  logS: -5.62971  SlogP: 4.462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392242  Sterimol/B1: 2.51392  Sterimol/B2: 2.94124  Sterimol/B3: 5.42943
  Sterimol/B4: 7.10415  Sterimol/L: 22.5889 
 
 Surface and Volume Properties
  Accessible surface: 727.283  Positive charged surface: 393.724  Negative charged surface: 333.559  Volume: 398.25
  Hydrophobic surface: 542.928  Hydrophilic surface: 184.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.