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


PUBCHEM-ZINC01047133

 MMsINC code: MMs02760675
Type: Neutral
Formula: C27H26N2O4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1c(n(c(C)c1C(OCC)=O)-c1ccccc1)-c1ccccc
1
InChI:   InChI=1/C27H26N2O4S/c1-3-33-27(30)24-20(2)29(23-17-11-6-12-18-23)25(22-15-9-5-10-16-22)26(24)34(31,32)28-19-21-13-7-4-8-14-21/h4-18,28H,3,19H2,1-2H3

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)=110.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.581 g/mol  logS: -6.56936  SlogP: 5.37432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235443  Sterimol/B1: 2.55373  Sterimol/B2: 4.61454  Sterimol/B3: 6.01271
  Sterimol/B4: 12.4978  Sterimol/L: 16.1586 
 
 Surface and Volume Properties
  Accessible surface: 745.13  Positive charged surface: 438.861  Negative charged surface: 306.269  Volume: 451.125
  Hydrophobic surface: 634.653  Hydrophilic surface: 110.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.