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


CHEMDIV-ZINC01207120

 MMsINC code: MMs00864290
Type: Neutral
Formula: C23H25N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccc(cc1)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H25N3O5S/c1-17-7-9-19(10-8-17)26(16-23(27)25-15-18-6-4-5-13-24-18)32(28,29)20-11-12-21(30-2)22(14-20)31-3/h4-14H,15-16H2,1-3H3,(H,25,27)

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)=117.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.535 g/mol  logS: -4.53223  SlogP: 3.18532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767741  Sterimol/B1: 2.0205  Sterimol/B2: 2.9911  Sterimol/B3: 5.31525
  Sterimol/B4: 12.7268  Sterimol/L: 18.6433 
 
 Surface and Volume Properties
  Accessible surface: 752.859  Positive charged surface: 511.827  Negative charged surface: 241.032  Volume: 422
  Hydrophobic surface: 632.392  Hydrophilic surface: 120.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.