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


ENAMINE-ZINC02654882

 MMsINC code: MMs01278104
Type: Neutral
Formula: C28H28N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(cc2)COc2ccc(cc2)C(C)(C
)C)cc1
InChI:   InChI=1/C28H28N4O4S/c1-28(2,3)22-9-13-24(14-10-22)36-19-20-5-7-21(8-6-20)26(33)31-23-11-15-25(16-12-23)37(34,35)32-27-29-17-4-18-30-27/h4-18H,19H2,1-3H3,(H,31,33)(H,29,30,32)

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)=92.8589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.622 g/mol  logS: -8.35917  SlogP: 5.6726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225197  Sterimol/B1: 3.26361  Sterimol/B2: 3.91898  Sterimol/B3: 4.30458
  Sterimol/B4: 6.73249  Sterimol/L: 25.7306 
 
 Surface and Volume Properties
  Accessible surface: 845.39  Positive charged surface: 500.242  Negative charged surface: 345.148  Volume: 479.125
  Hydrophobic surface: 632.319  Hydrophilic surface: 213.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.