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


ENAMINE-ZINC03242797

 MMsINC code: MMs01325860
Type: Neutral
Formula: C25H23NO8S
SMILES:   s1c(C)c(Cc2cc3OCOc3cc2)c(C(OCC)=O)c1NC(=O)COC(=O)c1ccc(O)cc1
InChI:   InChI=1/C25H23NO8S/c1-3-31-25(30)22-18(10-15-4-9-19-20(11-15)34-13-33-19)14(2)35-23(22)26-21(28)12-32-24(29)16-5-7-17(27)8-6-16/h4-9,11,27H,3,10,12-13H2,1-2H3,(H,26,28)

Download   format file 
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)=129.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.524 g/mol  logS: -6.14646  SlogP: 4.05379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632828  Sterimol/B1: 2.46341  Sterimol/B2: 4.61117  Sterimol/B3: 5.00282
  Sterimol/B4: 10.174  Sterimol/L: 21.7789 
 
 Surface and Volume Properties
  Accessible surface: 770.134  Positive charged surface: 463.233  Negative charged surface: 306.901  Volume: 440.625
  Hydrophobic surface: 547.152  Hydrophilic surface: 222.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.