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


PUBCHEM-ZINC05380004

 MMsINC code: MMs03252344
Type: Neutral
Formula: C19H17NOS2
SMILES:   S(c1cc(ccc1S(=O)Nc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C19H17NOS2/c1-15-12-13-19(23(21)20-16-8-4-2-5-9-16)18(14-15)22-17-10-6-3-7-11-17/h2-14,20H,1H3/t23-/m1/s1

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)=98.7843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -6.51538  SlogP: 5.28092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460634  Sterimol/B1: 2.31788  Sterimol/B2: 3.40063  Sterimol/B3: 4.1833
  Sterimol/B4: 7.95998  Sterimol/L: 17.4196 
 
 Surface and Volume Properties
  Accessible surface: 595.883  Positive charged surface: 314.672  Negative charged surface: 281.211  Volume: 322.375
  Hydrophobic surface: 522.713  Hydrophilic surface: 73.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.