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


APOLLO-ZINC00095966

 MMsINC code: MMs00042673
Type: Neutral
Formula: C10H9NO2S2
SMILES:   s1cc(N)c(S(=O)(=O)c2ccccc2)c1
InChI:   InChI=1/C10H9NO2S2/c11-9-6-14-7-10(9)15(12,13)8-4-2-1-3-5-8/h1-7H,11H2

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)=53.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: -2.72406  SlogP: 2.1631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168776  Sterimol/B1: 2.87419  Sterimol/B2: 3.71083  Sterimol/B3: 4.41208
  Sterimol/B4: 4.91655  Sterimol/L: 11.6969 
 
 Surface and Volume Properties
  Accessible surface: 401.587  Positive charged surface: 163.135  Negative charged surface: 238.452  Volume: 200.5
  Hydrophobic surface: 311.092  Hydrophilic surface: 90.495
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.