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PUBCHEM-ZINC00467886

 MMsINC code: MMs02687713
Type: Neutral
Formula: C16H19NO2S2
SMILES:   S(C)c1cc(NS(=O)(=O)c2c(cc(cc2C)C)C)ccc1
InChI:   InChI=1/C16H19NO2S2/c1-11-8-12(2)16(13(3)9-11)21(18,19)17-14-6-5-7-15(10-14)20-4/h5-10,17H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.465 g/mol  logS: -4.86298  SlogP: 4.13456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25565  Sterimol/B1: 2.1283  Sterimol/B2: 4.13698  Sterimol/B3: 4.48993
  Sterimol/B4: 8.2478  Sterimol/L: 12.4625 
 
 Surface and Volume Properties
  Accessible surface: 525.837  Positive charged surface: 292.973  Negative charged surface: 232.864  Volume: 297.75
  Hydrophobic surface: 418.542  Hydrophilic surface: 107.295
 
 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
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Ions/Tautomers related molecules: no related molecules available.