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


PUBCHEM-ZINC04329402

 MMsINC code: MMs03114064
Type: Neutral
Formula: C23H29N3OS
SMILES:   S(Cc1ccc(cc1)C(C)(C)C)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C23H29N3OS/c1-16(2)26-21(18-9-13-20(27-6)14-10-18)24-25-22(26)28-15-17-7-11-19(12-8-17)23(3,4)5/h7-14,16H,15H2,1-6H3

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)=107.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.571 g/mol  logS: -8.67847  SlogP: 6.4863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373917  Sterimol/B1: 2.51199  Sterimol/B2: 3.18349  Sterimol/B3: 4.6489
  Sterimol/B4: 6.69049  Sterimol/L: 22.3754 
 
 Surface and Volume Properties
  Accessible surface: 703.769  Positive charged surface: 456.126  Negative charged surface: 247.643  Volume: 404.75
  Hydrophobic surface: 550.179  Hydrophilic surface: 153.59
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.