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


ENAMINE-ZINC05017817

 MMsINC code: MMs01575350
Type: Neutral
Formula: C18H14N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2c3c(ccc2)cccc3)[nH]n1
InChI:   InChI=1/C18H14N4OS2/c23-16(19-14-8-3-6-12-5-1-2-7-13(12)14)11-25-18-20-17(21-22-18)15-9-4-10-24-15/h1-10H,11H2,(H,19,23)(H,20,21,22)

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)=91.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -7.78904  SlogP: 4.4172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01058  Sterimol/B1: 2.30683  Sterimol/B2: 2.76828  Sterimol/B3: 3.18973
  Sterimol/B4: 7.48167  Sterimol/L: 18.9989 
 
 Surface and Volume Properties
  Accessible surface: 613.901  Positive charged surface: 306.803  Negative charged surface: 296.742  Volume: 325.75
  Hydrophobic surface: 464.659  Hydrophilic surface: 149.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.