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


IBS-ZINC02379623

 MMsINC code: MMs01847813
Type: Neutral
Formula: C24H25NO6S
SMILES:   S(=O)(=O)(NC(CC)C(Oc1ccc2c(OC(=O)C3=C2CCC3)c1C)=O)c1ccc(cc1)
C
InChI:   InChI=1/C24H25NO6S/c1-4-20(25-32(28,29)16-10-8-14(2)9-11-16)24(27)30-21-13-12-18-17-6-5-7-19(17)23(26)31-22(18)15(21)3/h8-13,20,25H,4-7H2,1-3H3/t20-/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)=90.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.531 g/mol  logS: -6.67338  SlogP: 3.82244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707428  Sterimol/B1: 2.56749  Sterimol/B2: 2.67285  Sterimol/B3: 4.97764
  Sterimol/B4: 10.9847  Sterimol/L: 16.6557 
 
 Surface and Volume Properties
  Accessible surface: 698.762  Positive charged surface: 418.914  Negative charged surface: 279.848  Volume: 413.5
  Hydrophobic surface: 536.796  Hydrophilic surface: 161.966
 
 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.