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


CHEMBRIDGE-ZINC03461234

 MMsINC code: MMs00753290
Type: Neutral
Formula: C14H13NOS3
SMILES:   S1C(=O)/C(/N=C1SCC=C)=C/c1ccc(SC)cc1
InChI:   InChI=1/C14H13NOS3/c1-3-8-18-14-15-12(13(16)19-14)9-10-4-6-11(17-2)7-5-10/h3-7,9H,1,8H2,2H3/b12-9-

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)=64.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.462 g/mol  logS: -5.90968  SlogP: 4.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340333  Sterimol/B1: 2.65713  Sterimol/B2: 3.11139  Sterimol/B3: 4.10855
  Sterimol/B4: 8.50387  Sterimol/L: 13.6756 
 
 Surface and Volume Properties
  Accessible surface: 521.68  Positive charged surface: 221.185  Negative charged surface: 300.495  Volume: 277.375
  Hydrophobic surface: 280.367  Hydrophilic surface: 241.313
 
 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.