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


MAYBRIDGE-ZINC01027878

 MMsINC code: MMs02148906
Type: Neutral
Formula: C18H15NO3S2
SMILES:   s1c(cc(NS(=O)(=O)c2ccccc2)c1C(=O)C)-c1ccccc1
InChI:   InChI=1/C18H15NO3S2/c1-13(20)18-16(12-17(23-18)14-8-4-2-5-9-14)19-24(21,22)15-10-6-3-7-11-15/h2-12,19H,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)=56.9327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -5.56084  SlogP: 4.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186397  Sterimol/B1: 2.09914  Sterimol/B2: 3.53415  Sterimol/B3: 5.52408
  Sterimol/B4: 9.0044  Sterimol/L: 14.5047 
 
 Surface and Volume Properties
  Accessible surface: 561.667  Positive charged surface: 266.71  Negative charged surface: 294.957  Volume: 314.625
  Hydrophobic surface: 461.392  Hydrophilic surface: 100.275
 
 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.