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


CHEMBRIDGE-ZINC00477045

 MMsINC code: MMs00629657
Type: Neutral
Formula: C18H13NO2S2
SMILES:   s1c2c3c(sc2cc1C(=O)Nc1ccccc1OC)cccc3
InChI:   InChI=1/C18H13NO2S2/c1-21-13-8-4-3-7-12(13)19-18(20)16-10-15-17(23-16)11-6-2-5-9-14(11)22-15/h2-10H,1H3,(H,19,20)

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)=81.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -6.52783  SlogP: 5.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103466  Sterimol/B1: 2.34333  Sterimol/B2: 2.42878  Sterimol/B3: 3.11935
  Sterimol/B4: 7.35521  Sterimol/L: 18.0087 
 
 Surface and Volume Properties
  Accessible surface: 565.52  Positive charged surface: 300.631  Negative charged surface: 264.889  Volume: 302.375
  Hydrophobic surface: 523.049  Hydrophilic surface: 42.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.