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


PUBCHEM-ZINC00347443

 MMsINC code: MMs02660651
Type: Neutral
Formula: C15H17NO3S2
SMILES:   S(c1ccc(S(=O)(=O)N(C)C)cc1CO)c1ccccc1
InChI:   InChI=1/C15H17NO3S2/c1-16(2)21(18,19)14-8-9-15(12(10-14)11-17)20-13-6-4-3-5-7-13/h3-10,17H,11H2,1-2H3

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)=48.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -3.91472  SlogP: 2.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101108  Sterimol/B1: 2.91762  Sterimol/B2: 4.34999  Sterimol/B3: 4.85603
  Sterimol/B4: 6.66731  Sterimol/L: 14.2874 
 
 Surface and Volume Properties
  Accessible surface: 548.002  Positive charged surface: 344.92  Negative charged surface: 203.083  Volume: 291.875
  Hydrophobic surface: 412.584  Hydrophilic surface: 135.418
 
 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.