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


CHEMBRIDGE-ZINC03462378

 MMsINC code: MMs00753493
Type: Neutral
Formula: C15H15NOS2
SMILES:   S1C(=O)/C(/N=C1SCC=C)=C/c1cc(ccc1C)C
InChI:   InChI=1/C15H15NOS2/c1-4-7-18-15-16-13(14(17)19-15)9-12-8-10(2)5-6-11(12)3/h4-6,8-9H,1,7H2,2-3H3/b13-9-

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)=61.6288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -5.83612  SlogP: 4.19294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510536  Sterimol/B1: 2.20626  Sterimol/B2: 2.82704  Sterimol/B3: 3.75674
  Sterimol/B4: 9.01  Sterimol/L: 13.596 
 
 Surface and Volume Properties
  Accessible surface: 491.164  Positive charged surface: 230.298  Negative charged surface: 260.866  Volume: 277.75
  Hydrophobic surface: 300.685  Hydrophilic surface: 190.479
 
 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.