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


ENAMINE-ZINC03394088

 MMsINC code: MMs01415568
Type: Tautomer
Formula: C16H10N2S2
SMILES:   s1c2c(nc1-c1cc(S)nc3c1cccc3)cccc2
InChI:   InChI=1/C16H10N2S2/c19-15-9-11(10-5-1-2-6-12(10)17-15)16-18-13-7-3-4-8-14(13)20-16/h1-9H,(H,17,19)

Download   format file 
Drug Similarity  |  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)=62.5796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -6.67343  SlogP: 4.8002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330472  Sterimol/B1: 2.46916  Sterimol/B2: 2.70796  Sterimol/B3: 3.44925
  Sterimol/B4: 8.53045  Sterimol/L: 14.4063 
 
 Surface and Volume Properties
  Accessible surface: 514.077  Positive charged surface: 235.902  Negative charged surface: 272.639  Volume: 267.25
  Hydrophobic surface: 415.107  Hydrophilic surface: 98.97
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01415567
ENAMINE-ZINC03394088