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


ENAMINE-ZINC06550298

 MMsINC code: MMs01671042
Type: Neutral
Formula: C14H8N2OS2
SMILES:   s1c2ncccc2c(O)c1-c1sc2c(n1)cccc2
InChI:   InChI=1/C14H8N2OS2/c17-11-8-4-3-7-15-13(8)19-12(11)14-16-9-5-1-2-6-10(9)18-14/h1-7,17H

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)=66.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.363 g/mol  logS: -5.36929  SlogP: 4.2786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00146315  Sterimol/B1: 2.21415  Sterimol/B2: 2.28958  Sterimol/B3: 3.16478
  Sterimol/B4: 4.75522  Sterimol/L: 15.7854 
 
 Surface and Volume Properties
  Accessible surface: 477.425  Positive charged surface: 244.086  Negative charged surface: 227.803  Volume: 243.75
  Hydrophobic surface: 391.959  Hydrophilic surface: 85.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.