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


NCID-ZINC01570687

 MMsINC code: MMs02230962
Type: Neutral
Formula: C14H13NO2S3
SMILES:   S(=O)(=O)(Nc1ccccc1C(SC)=S)c1ccccc1
InChI:   InChI=1/C14H13NO2S3/c1-19-14(18)12-9-5-6-10-13(12)15-20(16,17)11-7-3-2-4-8-11/h2-10,15H,1H3

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)=85.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -5.65275  SlogP: 3.5259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371105  Sterimol/B1: 2.3232  Sterimol/B2: 4.53549  Sterimol/B3: 4.60036
  Sterimol/B4: 8.38388  Sterimol/L: 11.8013 
 
 Surface and Volume Properties
  Accessible surface: 480.855  Positive charged surface: 230.628  Negative charged surface: 250.227  Volume: 279.5
  Hydrophobic surface: 351.321  Hydrophilic surface: 129.534
 
 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.