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


IBS-ZINC02091827

 MMsINC code: MMs01782451
Type: Neutral
Formula: C29H26N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1cc2OC(=O)C(C)=C(c2cc1)
C)=O)c1ccc(cc1)C
InChI:   InChI=1/C29H26N2O6S/c1-17-8-11-22(12-9-17)38(34,35)31-26(14-20-16-30-25-7-5-4-6-24(20)25)29(33)36-21-10-13-23-18(2)19(3)28(32)37-27(23)15-21/h4-13,15-16,26,30-31H,14H2,1-3H3/t26-/m1/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)=115.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.601 g/mol  logS: -7.69002  SlogP: 4.68389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850181  Sterimol/B1: 2.67582  Sterimol/B2: 5.17051  Sterimol/B3: 6.11734
  Sterimol/B4: 7.17915  Sterimol/L: 20.0784 
 
 Surface and Volume Properties
  Accessible surface: 756.476  Positive charged surface: 431.675  Negative charged surface: 321.731  Volume: 482.875
  Hydrophobic surface: 566.631  Hydrophilic surface: 189.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.