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


PUBCHEM-ZINC01895732

 MMsINC code: MMs02828874
Type: Neutral
Formula: C25H21N5OS3
SMILES:   s1c2c(nc1SCc1nnc(SCC(=O)NCc3ccccc3)n1-c1ccccc1)cccc2
InChI:   InChI=1/C25H21N5OS3/c31-23(26-15-18-9-3-1-4-10-18)17-32-24-29-28-22(30(24)19-11-5-2-6-12-19)16-33-25-27-20-13-7-8-14-21(20)34-25/h1-14H,15-17H2,(H,26,31)

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)=99.6093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.675 g/mol  logS: -9.17283  SlogP: 6.1106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314198  Sterimol/B1: 2.19391  Sterimol/B2: 3.80817  Sterimol/B3: 3.98256
  Sterimol/B4: 8.82783  Sterimol/L: 24.9851 
 
 Surface and Volume Properties
  Accessible surface: 823.422  Positive charged surface: 427.986  Negative charged surface: 395.436  Volume: 456.5
  Hydrophobic surface: 635.49  Hydrophilic surface: 187.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.