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PUBCHEM-ZINC01106964

 MMsINC code: MMs02771480
Type: Neutral
Formula: C19H17NO2S2
SMILES:   S(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1
InChI:   InChI=1/C19H17NO2S2/c21-24(22,19-9-5-2-6-10-19)20-17-13-11-16(12-14-17)15-23-18-7-3-1-4-8-18/h1-14,20H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -5.83602  SlogP: 5.0461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054564  Sterimol/B1: 3.82928  Sterimol/B2: 3.87932  Sterimol/B3: 4.16
  Sterimol/B4: 5.30714  Sterimol/L: 17.452 
 
 Surface and Volume Properties
  Accessible surface: 597.411  Positive charged surface: 304.337  Negative charged surface: 293.074  Volume: 326.625
  Hydrophobic surface: 483.342  Hydrophilic surface: 114.069
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.