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


ENAMINE-ZINC03406468

 MMsINC code: MMs01423096
Type: Neutral
Formula: C22H27N3O6S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c
c1
InChI:   InChI=1/C22H27N3O6S2/c26-22(18-4-8-20(9-5-18)33(29,30)25-14-16-31-17-15-25)23-19-6-10-21(11-7-19)32(27,28)24-12-2-1-3-13-24/h4-11H,1-3,12-17H2,(H,23,26)

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)=88.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.605 g/mol  logS: -4.22762  SlogP: 2.1344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026737  Sterimol/B1: 2.39243  Sterimol/B2: 4.21735  Sterimol/B3: 4.48645
  Sterimol/B4: 6.30925  Sterimol/L: 23.1013 
 
 Surface and Volume Properties
  Accessible surface: 744.37  Positive charged surface: 476.684  Negative charged surface: 267.686  Volume: 428.25
  Hydrophobic surface: 589.113  Hydrophilic surface: 155.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.