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


ENAMINE-ZINC02883520

 MMsINC code: MMs01288226
Type: Neutral
Formula: C10H9N3OS2
SMILES:   S1c2c(-n3c1nnc3SCCO)cccc2
InChI:   InChI=1/C10H9N3OS2/c14-5-6-15-9-11-12-10-13(9)7-3-1-2-4-8(7)16-10/h1-4,14H,5-6H2

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)=53.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.334 g/mol  logS: -4.32764  SlogP: 1.8163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108806  Sterimol/B1: 2.37396  Sterimol/B2: 2.37675  Sterimol/B3: 2.56102
  Sterimol/B4: 6.94578  Sterimol/L: 14.2927 
 
 Surface and Volume Properties
  Accessible surface: 434.073  Positive charged surface: 220.092  Negative charged surface: 213.981  Volume: 213.75
  Hydrophobic surface: 291.725  Hydrophilic surface: 142.348
 
 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.