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


NCID-ZINC01861840

 MMsINC code: MMs02373949
Type: Neutral
Formula: C12H8S3
SMILES:   s1cc(cc1-c1ccsc1)-c1sccc1
InChI:   InChI=1/C12H8S3/c1-2-11(14-4-1)10-6-12(15-8-10)9-3-5-13-7-9/h1-8H

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)=38.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.394 g/mol  logS: -5.13649  SlogP: 5.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.86938e-07  Sterimol/B1: 2.18765  Sterimol/B2: 2.18869  Sterimol/B3: 3.96872
  Sterimol/B4: 4.40733  Sterimol/L: 14.5592 
 
 Surface and Volume Properties
  Accessible surface: 431.949  Positive charged surface: 135.368  Negative charged surface: 296.581  Volume: 222.375
  Hydrophobic surface: 431.949  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.