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


IBS-ZINC02148733

 MMsINC code: MMs01795482
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1ccc2c(OC(=O)C(C)=C2C)c1C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C25H29NO6S/c1-7-15(3)22(26-33(29,30)19-10-8-14(2)9-11-19)25(28)31-21-13-12-20-16(4)17(5)24(27)32-23(20)18(21)6/h8-13,15,22,26H,7H2,1-6H3/t15-,22+/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)=126.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -6.97719  SlogP: 4.31444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112053  Sterimol/B1: 2.84534  Sterimol/B2: 3.06995  Sterimol/B3: 5.27591
  Sterimol/B4: 10.1907  Sterimol/L: 16.8592 
 
 Surface and Volume Properties
  Accessible surface: 720.794  Positive charged surface: 425.875  Negative charged surface: 294.918  Volume: 439.625
  Hydrophobic surface: 563.588  Hydrophilic surface: 157.206
 
 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: 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.