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


ENAMINE-ZINC03358826

 MMsINC code: MMs01394578
Type: Neutral
Formula: C21H22N2O8S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1)c1ccc(cc1)\C=C\C
(O)=O
InChI:   InChI=1/C21H22N2O8S2/c24-21(25)8-3-16-1-4-17(5-2-16)32(26,27)22-9-11-23(12-10-22)33(28,29)18-6-7-19-20(15-18)31-14-13-30-19/h1-8,15H,9-14H2,(H,24,25)/b8-3+

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)=84.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.545 g/mol  logS: -3.88  SlogP: 1.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368879  Sterimol/B1: 2.54515  Sterimol/B2: 3.90631  Sterimol/B3: 4.82149
  Sterimol/B4: 5.81916  Sterimol/L: 23.5261 
 
 Surface and Volume Properties
  Accessible surface: 721.21  Positive charged surface: 419.603  Negative charged surface: 301.607  Volume: 414.5
  Hydrophobic surface: 492.073  Hydrophilic surface: 229.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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


MMs01394579
ENAMINE-ZINC03358826