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


PUBCHEM-ZINC05487910

 MMsINC code: MMs03283693
Type: Neutral
Formula: C34H32N2S2
SMILES:   S(CCCCCCSc1c2c(nc3c1cccc3)c(ccc2)C)c1c2c(nc3c1cccc3)c(ccc2)C
InChI:   InChI=1/C34H32N2S2/c1-23-13-11-17-27-31(23)35-29-19-7-5-15-25(29)33(27)37-21-9-3-4-10-22-38-34-26-16-6-8-20-30(26)36-32-24(2)14-12-18-28(32)34/h5-8,11-20H,3-4,9-10,21-22H2,1-2H3

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)=136.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.776 g/mol  logS: -11.2205  SlogP: 10.151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195407  Sterimol/B1: 3.03061  Sterimol/B2: 4.51612  Sterimol/B3: 5.01767
  Sterimol/B4: 8.28155  Sterimol/L: 24.0949 
 
 Surface and Volume Properties
  Accessible surface: 900.762  Positive charged surface: 536.365  Negative charged surface: 347.048  Volume: 532.625
  Hydrophobic surface: 815.799  Hydrophilic surface: 84.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.