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


PUBCHEM-ZINC04762346

 MMsINC code: MMs03167710
Type: Neutral
Formula: C28H28N4O5S
SMILES:   S=C1N(C(=O)C(N1Cc1ncccc1)CC(=O)Nc1cc(ccc1)C(OCC)=O)c1ccc(OCC
)cc1
InChI:   InChI=1/C28H28N4O5S/c1-3-36-23-13-11-22(12-14-23)32-26(34)24(31(28(32)38)18-21-9-5-6-15-29-21)17-25(33)30-20-10-7-8-19(16-20)27(35)37-4-2/h5-16,24H,3-4,17-18H2,1-2H3,(H,30,33)/t24-/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)=145.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.621 g/mol  logS: -6.85182  SlogP: 4.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11093  Sterimol/B1: 2.25833  Sterimol/B2: 4.36358  Sterimol/B3: 5.53251
  Sterimol/B4: 13.9595  Sterimol/L: 20.4418 
 
 Surface and Volume Properties
  Accessible surface: 867.069  Positive charged surface: 553.444  Negative charged surface: 313.624  Volume: 496.875
  Hydrophobic surface: 659.299  Hydrophilic surface: 207.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.