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PUBCHEM-ZINC06125152

 MMsINC code: MMs03549641
Type: Neutral
Formula: C14H16N2O2S2
SMILES:   s1c(ccc1\C=N\NS(=O)(=O)c1ccc(cc1)C)CC
InChI:   InChI=1/C14H16N2O2S2/c1-3-12-6-7-13(19-12)10-15-16-20(17,18)14-8-4-11(2)5-9-14/h4-10,16H,3H2,1-2H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.426 g/mol  logS: -4.30839  SlogP: 2.93129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735445  Sterimol/B1: 2.80765  Sterimol/B2: 3.0253  Sterimol/B3: 4.34629
  Sterimol/B4: 7.63351  Sterimol/L: 14.0949 
 
 Surface and Volume Properties
  Accessible surface: 553.337  Positive charged surface: 310.053  Negative charged surface: 243.284  Volume: 281.75
  Hydrophobic surface: 418.888  Hydrophilic surface: 134.449
 
 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
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Ions/Tautomers related molecules: no related molecules available.