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


ENAMINE-ZINC03376897

 MMsINC code: MMs01404581
Type: Neutral
Formula: C23H26N2O9S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OCC(=O)NCc1cc2OCOc2cc1)=O)c1cc2OCCOc2cc
1
InChI:   InChI=1/C23H26N2O9S/c1-14(2)22(25-35(28,29)16-4-6-17-20(10-16)31-8-7-30-17)23(27)32-12-21(26)24-11-15-3-5-18-19(9-15)34-13-33-18/h3-6,9-10,14,22,25H,7-8,11-13H2,1-2H3,(H,24,26)/t22-/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)=88.9337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.532 g/mol  logS: -4.50695  SlogP: 1.6154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074079  Sterimol/B1: 2.79097  Sterimol/B2: 3.04592  Sterimol/B3: 5.86858
  Sterimol/B4: 11.1635  Sterimol/L: 19.4582 
 
 Surface and Volume Properties
  Accessible surface: 783.101  Positive charged surface: 517.935  Negative charged surface: 265.166  Volume: 441.625
  Hydrophobic surface: 531.984  Hydrophilic surface: 251.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.