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


PUBCHEM-ZINC05615662

 MMsINC code: MMs03325382
Type: Neutral
Formula: C32H30N4S2
SMILES:   S(CCCCCCSc1c2c(nc3c1cccc3)cc(N)cc2)c1c2c(nc3c1cccc3)cc(N)cc2
InChI:   InChI=1/C32H30N4S2/c33-21-13-15-25-29(19-21)35-27-11-5-3-9-23(27)31(25)37-17-7-1-2-8-18-38-32-24-10-4-6-12-28(24)36-30-20-22(34)14-16-26(30)32/h3-6,9-16,19-20H,1-2,7-8,17-18,33-34H2

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)=143.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.752 g/mol  logS: -10.3413  SlogP: 8.6986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175351  Sterimol/B1: 2.43319  Sterimol/B2: 3.45672  Sterimol/B3: 4.42456
  Sterimol/B4: 10.505  Sterimol/L: 21.527 
 
 Surface and Volume Properties
  Accessible surface: 883.633  Positive charged surface: 534.007  Negative charged surface: 333.146  Volume: 523
  Hydrophobic surface: 669.898  Hydrophilic surface: 213.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.