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


CHEMDIV-ZINC03028769

 MMsINC code: MMs00904807
Type: Neutral
Formula: C28H27NO4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(OCC)=O)Cc1ccc(cc1)C)c1cc2c(cc1)cccc
2
InChI:   InChI=1/C28H27NO4S/c1-3-33-28(30)25-14-12-23(13-15-25)20-29(19-22-10-8-21(2)9-11-22)34(31,32)27-17-16-24-6-4-5-7-26(24)18-27/h4-18H,3,19-20H2,1-2H3

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)=85.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.593 g/mol  logS: -7.89498  SlogP: 6.24882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967838  Sterimol/B1: 2.34668  Sterimol/B2: 2.97984  Sterimol/B3: 5.52121
  Sterimol/B4: 10.7219  Sterimol/L: 18.3696 
 
 Surface and Volume Properties
  Accessible surface: 738.647  Positive charged surface: 417.365  Negative charged surface: 315.317  Volume: 456
  Hydrophobic surface: 621.752  Hydrophilic surface: 116.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.