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PUBCHEM-ZINC05260085

 MMsINC code: MMs03228568
Type: Neutral
Formula: C14H16N2O4S4
SMILES:   S(Sc1ccccc1NS(=O)(=O)C)c1ccccc1NS(=O)(=O)C
InChI:   InChI=1/C14H16N2O4S4/c1-23(17,18)15-11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)16-24(2,19)20/h3-10,15-16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.556 g/mol  logS: -5.0099  SlogP: 3.229  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118637  Sterimol/B1: 2.38974  Sterimol/B2: 4.00543  Sterimol/B3: 4.57644
  Sterimol/B4: 6.01207  Sterimol/L: 16.1695 
 
 Surface and Volume Properties
  Accessible surface: 589.412  Positive charged surface: 258.801  Negative charged surface: 330.611  Volume: 325.125
  Hydrophobic surface: 422.741  Hydrophilic surface: 166.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.