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


IBS-ZINC02095780

 MMsINC code: MMs01783507
Type: Neutral
Formula: C33H29NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)C(Cc3ccccc3)=C(c2cc1)C)
=O)c1ccc(cc1)C
InChI:   InChI=1/C33H29NO6S/c1-22-13-16-27(17-14-22)41(37,38)34-30(20-25-11-7-4-8-12-25)33(36)39-26-15-18-28-23(2)29(32(35)40-31(28)21-26)19-24-9-5-3-6-10-24/h3-18,21,30,34H,19-20H2,1-2H3/t30-/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)=174.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.662 g/mol  logS: -9.22213  SlogP: 5.42536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581654  Sterimol/B1: 2.18684  Sterimol/B2: 3.34724  Sterimol/B3: 5.72732
  Sterimol/B4: 10.9618  Sterimol/L: 20.9091 
 
 Surface and Volume Properties
  Accessible surface: 859.91  Positive charged surface: 468.762  Negative charged surface: 391.147  Volume: 522.5
  Hydrophobic surface: 738.968  Hydrophilic surface: 120.942
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.