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


PUBCHEM-ZINC06634529

 MMsINC code: MMs03831202
Type: Neutral
Formula: C23H28N2O3S
SMILES:   S(CC(NC(=O)C)C(=O)N1CCC(CC1)C)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C23H28N2O3S/c1-17-12-14-25(15-13-17)23(27)22(24-18(2)26)16-29-21-10-8-20(9-11-21)28-19-6-4-3-5-7-19/h3-11,17,22H,12-16H2,1-2H3,(H,24,26)/t22-/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)=107.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -5.70487  SlogP: 4.3342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140955  Sterimol/B1: 2.21595  Sterimol/B2: 4.22213  Sterimol/B3: 4.84063
  Sterimol/B4: 11.556  Sterimol/L: 15.1708 
 
 Surface and Volume Properties
  Accessible surface: 707.791  Positive charged surface: 453.807  Negative charged surface: 253.984  Volume: 404.125
  Hydrophobic surface: 600.165  Hydrophilic surface: 107.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.