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


IBS-ZINC02094025

 MMsINC code: MMs01783019
Type: Neutral
Formula: C31H25NO7S
SMILES:   S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=C(c2cc1)c1ccc(OC)cc1)=O)c1ccccc
1)c1ccc(cc1)C
InChI:   InChI=1/C31H25NO7S/c1-20-8-15-25(16-9-20)40(35,36)32-30(22-6-4-3-5-7-22)31(34)38-24-14-17-26-27(19-29(33)39-28(26)18-24)21-10-12-23(37-2)13-11-21/h3-19,30,32H,1-2H3/t30-/m1/s1

Download   format file 
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)=137.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.607 g/mol  logS: -8.81917  SlogP: 4.89231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572662  Sterimol/B1: 4.00037  Sterimol/B2: 4.64492  Sterimol/B3: 6.08379
  Sterimol/B4: 8.02195  Sterimol/L: 22.1299 
 
 Surface and Volume Properties
  Accessible surface: 830.804  Positive charged surface: 485.765  Negative charged surface: 345.039  Volume: 498.125
  Hydrophobic surface: 652.487  Hydrophilic surface: 178.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.