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


PUBCHEM-ZINC03832367

 MMsINC code: MMs03077401
Type: Neutral
Formula: C32H37N3O3S
SMILES:   s1c2c(ccc(O)c2)c(Cc2ccc(OCCN3CCCC3)cc2)c1-c1ccc(OCCN2CCCC2)n
c1
InChI:   InChI=1/C32H37N3O3S/c36-26-8-11-28-29(21-24-5-9-27(10-6-24)37-19-17-34-13-1-2-14-34)32(39-30(28)22-26)25-7-12-31(33-23-25)38-20-18-35-15-3-4-16-35/h5-12,22-23,36H,1-4,13-21H2

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)=132.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.732 g/mol  logS: -6.77589  SlogP: 6.20887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777681  Sterimol/B1: 3.60132  Sterimol/B2: 4.35284  Sterimol/B3: 9.34775
  Sterimol/B4: 9.57585  Sterimol/L: 17.5767 
 
 Surface and Volume Properties
  Accessible surface: 904.678  Positive charged surface: 658.777  Negative charged surface: 241.901  Volume: 536.875
  Hydrophobic surface: 831.264  Hydrophilic surface: 73.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03077402
PUBCHEM-ZINC03832367