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


IBS-ZINC02093988

 MMsINC code: MMs01783012
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1c2c(OC(=O)C=C2CC)cc(c1)C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C25H29NO6S/c1-6-17(5)24(26-33(29,30)19-10-8-15(3)9-11-19)25(28)32-21-13-16(4)12-20-23(21)18(7-2)14-22(27)31-20/h8-14,17,24,26H,6-7H2,1-5H3/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)=139.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.78891  SlogP: 4.31444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257322  Sterimol/B1: 2.26633  Sterimol/B2: 5.63475  Sterimol/B3: 7.20875
  Sterimol/B4: 7.28674  Sterimol/L: 16.0234 
 
 Surface and Volume Properties
  Accessible surface: 701.375  Positive charged surface: 401.452  Negative charged surface: 299.922  Volume: 435
  Hydrophobic surface: 518.123  Hydrophilic surface: 183.252
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.