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


IBS-ZINC02095238

 MMsINC code: MMs01783380
Type: Neutral
Formula: C29H23NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)c3c(-c2cc1)cccc3)=O)c1c
cc(cc1)C
InChI:   InChI=1/C29H23NO6S/c1-19-11-14-22(15-12-19)37(33,34)30-26(17-20-7-3-2-4-8-20)29(32)35-21-13-16-24-23-9-5-6-10-25(23)28(31)36-27(24)18-21/h2-16,18,26,30H,17H2,1H3/t26-/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)=160.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.57 g/mol  logS: -8.97333  SlogP: 4.68979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595885  Sterimol/B1: 2.13758  Sterimol/B2: 3.44892  Sterimol/B3: 5.57978
  Sterimol/B4: 10.95  Sterimol/L: 19.8136 
 
 Surface and Volume Properties
  Accessible surface: 776.193  Positive charged surface: 403.36  Negative charged surface: 362.583  Volume: 461.375
  Hydrophobic surface: 640.37  Hydrophilic surface: 135.823
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.