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


ENAMINE-ZINC00439823

 MMsINC code: MMs01230519
Type: Tautomer
Formula: C14H10N4S2
SMILES:   s1c2c(nc1SCc1nc3n(c1)C=CC=N3)cccc2
InChI:   InChI=1/C14H10N4S2/c1-2-5-12-11(4-1)17-14(20-12)19-9-10-8-18-7-3-6-15-13(18)16-10/h1-8H,9H2

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)=58.8396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.394 g/mol  logS: -5.29217  SlogP: 4.2381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031454  Sterimol/B1: 3.29526  Sterimol/B2: 3.57679  Sterimol/B3: 3.59949
  Sterimol/B4: 4.59419  Sterimol/L: 17.9457 
 
 Surface and Volume Properties
  Accessible surface: 521.816  Positive charged surface: 270.884  Negative charged surface: 250.931  Volume: 261.875
  Hydrophobic surface: 351.796  Hydrophilic surface: 170.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs01230518
ENAMINE-ZINC00439823