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


IBS-ZINC02093822

 MMsINC code: MMs01782977
Type: Neutral
Formula: C22H21NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc2OC(=O)C3=C(CCC3)c2cc1)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C22H21NO6S/c1-13-6-9-16(10-7-13)30(26,27)23-14(2)21(24)28-15-8-11-18-17-4-3-5-19(17)22(25)29-20(18)12-15/h6-12,14,23H,3-5H2,1-2H3/t14-/m0/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)=87.2536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.477 g/mol  logS: -6.31114  SlogP: 3.12392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497288  Sterimol/B1: 2.21875  Sterimol/B2: 2.90823  Sterimol/B3: 5.22718
  Sterimol/B4: 9.25393  Sterimol/L: 17.7792 
 
 Surface and Volume Properties
  Accessible surface: 685.598  Positive charged surface: 384.607  Negative charged surface: 300.991  Volume: 380
  Hydrophobic surface: 502.915  Hydrophilic surface: 182.683
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.