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


ANALYTICONDISCOVERY-ZINC04235779

 MMsINC code: MMs00031548
Type: Neutral
Formula: C17H24N2O8S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)NCC)C2OC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C17H24N2O8S/c1-4-18-17(20)27-13-9-26-15-11(8-25-16(13)15)19-28(21,22)14-7-10(23-2)5-6-12(14)24-3/h5-7,11,13,15-16,19H,4,8-9H2,1-3H3,(H,18,20)/t11-,13+,15+,16+/m0/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)=70.8059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.451 g/mol  logS: -2.48318  SlogP: 0.263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107942  Sterimol/B1: 3.60379  Sterimol/B2: 4.04028  Sterimol/B3: 5.28127
  Sterimol/B4: 7.729  Sterimol/L: 16.8489 
 
 Surface and Volume Properties
  Accessible surface: 659.497  Positive charged surface: 490.342  Negative charged surface: 169.155  Volume: 359.5
  Hydrophobic surface: 467.612  Hydrophilic surface: 191.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.