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


NIH-ZINC04144826

 MMsINC code: MMs02532852
Type: Neutral
Formula: C18H24N2O8S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(OCC(=O)NCC2OCCC2)=O)c(O)cc1
InChI:   InChI=1/C18H24N2O8S/c21-16-4-3-14(29(24,25)20-5-8-26-9-6-20)10-15(16)18(23)28-12-17(22)19-11-13-2-1-7-27-13/h3-4,10,13,21H,1-2,5-9,11-12H2,(H,19,22)/t13-/m1/s1

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)=89.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.462 g/mol  logS: -2.47729  SlogP: -0.1349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329619  Sterimol/B1: 3.63161  Sterimol/B2: 4.14286  Sterimol/B3: 4.48186
  Sterimol/B4: 8.04718  Sterimol/L: 19.1588 
 
 Surface and Volume Properties
  Accessible surface: 700.88  Positive charged surface: 504.827  Negative charged surface: 196.053  Volume: 371.875
  Hydrophobic surface: 496.878  Hydrophilic surface: 204.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.