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


IBS-ZINC02094626

 MMsINC code: MMs01783213
Type: Neutral
Formula: C27H27NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1ccc-2c(OC(=O)c3c-2cccc3)c1C)=O)c1cc
c(cc1)C
InChI:   InChI=1/C27H27NO6S/c1-5-17(3)24(28-35(31,32)19-12-10-16(2)11-13-19)27(30)33-23-15-14-21-20-8-6-7-9-22(20)26(29)34-25(21)18(23)4/h6-15,17,24,28H,5H2,1-4H3/t17-,24+/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)=125.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.58 g/mol  logS: -8.5504  SlogP: 4.80164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496523  Sterimol/B1: 2.27159  Sterimol/B2: 4.20626  Sterimol/B3: 4.38215
  Sterimol/B4: 8.04532  Sterimol/L: 21.9618 
 
 Surface and Volume Properties
  Accessible surface: 735.522  Positive charged surface: 389.519  Negative charged surface: 336.007  Volume: 452
  Hydrophobic surface: 551.307  Hydrophilic surface: 184.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.