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


IBS-ZINC02091902

 MMsINC code: MMs01782462
Type: Neutral
Formula: C27H25NO6S
SMILES:   S(=O)(=O)(NC(CC)C(Oc1ccc2c(OC(=O)C=C2c2ccccc2)c1C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C27H25NO6S/c1-4-23(28-35(31,32)20-12-10-17(2)11-13-20)27(30)33-24-15-14-21-22(19-8-6-5-7-9-19)16-25(29)34-26(21)18(24)3/h5-16,23,28H,4H2,1-3H3/t23-/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)=107.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.564 g/mol  logS: -7.69034  SlogP: 4.13393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882045  Sterimol/B1: 3.07654  Sterimol/B2: 3.25762  Sterimol/B3: 5.21713
  Sterimol/B4: 10.4709  Sterimol/L: 16.5754 
 
 Surface and Volume Properties
  Accessible surface: 750.464  Positive charged surface: 415.892  Negative charged surface: 334.572  Volume: 452.375
  Hydrophobic surface: 583.669  Hydrophilic surface: 166.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.