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


IBS-ZINC02092800

 MMsINC code: MMs01782730
Type: Neutral
Formula: C31H33NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1ccc2c(OC(=O)C(Cc3ccccc3)=C2C)c1C)=O
)c1ccc(cc1)C
InChI:   InChI=1/C31H33NO6S/c1-6-20(3)28(32-39(35,36)24-14-12-19(2)13-15-24)31(34)37-27-17-16-25-21(4)26(18-23-10-8-7-9-11-23)30(33)38-29(25)22(27)5/h7-17,20,28,32H,6,18H2,1-5H3/t20-,28+/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)=169.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.672 g/mol  logS: -8.7992  SlogP: 5.53721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648798  Sterimol/B1: 2.21107  Sterimol/B2: 3.98532  Sterimol/B3: 6.00655
  Sterimol/B4: 7.01496  Sterimol/L: 22.5001 
 
 Surface and Volume Properties
  Accessible surface: 821.116  Positive charged surface: 460.407  Negative charged surface: 360.709  Volume: 516
  Hydrophobic surface: 658.389  Hydrophilic surface: 162.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.