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


MAYBRIDGE-ZINC00108651

 MMsINC code: MMs02133001
Type: Neutral
Formula: C8H9NOS3
SMILES:   s1ccnc1C(=O)C=C(SC)SC
InChI:   InChI=1/C8H9NOS3/c1-11-7(12-2)5-6(10)8-9-3-4-13-8/h3-5H,1-2H3

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)=54.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.364 g/mol  logS: -3.00233  SlogP: 2.8932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0504473  Sterimol/B1: 2.4059  Sterimol/B2: 2.89272  Sterimol/B3: 3.39665
  Sterimol/B4: 6.43045  Sterimol/L: 12.5903 
 
 Surface and Volume Properties
  Accessible surface: 421.743  Positive charged surface: 207.181  Negative charged surface: 214.562  Volume: 201.375
  Hydrophobic surface: 310.057  Hydrophilic surface: 111.686
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.