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


ASINEX-ZINC00810442

 MMsINC code: MMs00175098
Type: Neutral
Formula: C20H31N3O5S
SMILES:   S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)CCC(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C20H31N3O5S/c1-5-28-19(25)23-14-12-22(13-15-23)18(24)11-8-16-6-9-17(10-7-16)29(26,27)21-20(2,3)4/h6-7,9-10,21H,5,8,11-15H2,1-4H3

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)=51.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.55 g/mol  logS: -2.80747  SlogP: 1.99667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369243  Sterimol/B1: 2.02319  Sterimol/B2: 3.79812  Sterimol/B3: 4.00242
  Sterimol/B4: 8.06887  Sterimol/L: 21.5374 
 
 Surface and Volume Properties
  Accessible surface: 719.148  Positive charged surface: 501.067  Negative charged surface: 218.081  Volume: 400.5
  Hydrophobic surface: 512.692  Hydrophilic surface: 206.456
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.