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


ENAMINE-ZINC03246726

 MMsINC code: MMs01328203
Type: Neutral
Formula: C24H21NO7S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC(=O)c1cc2OCCOc2cc1)=O
InChI:   InChI=1/C24H21NO7S/c26-21(18-9-10-22-23(14-18)31-12-11-30-22)16-32-24(27)19-7-4-8-20(13-19)33(28,29)25-15-17-5-2-1-3-6-17/h1-10,13-14,25H,11-12,15-16H2

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)=82.2361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.498 g/mol  logS: -5.72134  SlogP: 3.2424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384178  Sterimol/B1: 2.15062  Sterimol/B2: 3.43208  Sterimol/B3: 5.46063
  Sterimol/B4: 8.83248  Sterimol/L: 22.4293 
 
 Surface and Volume Properties
  Accessible surface: 763.169  Positive charged surface: 437.087  Negative charged surface: 326.082  Volume: 411.625
  Hydrophobic surface: 583.673  Hydrophilic surface: 179.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.