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PUBCHEM-ZINC04857571

 MMsINC code: MMs03178964
Type: Neutral
Formula: C12H19NO2S2
SMILES:   S(C)c1ccc(S(=O)(=O)NCCC(C)C)cc1
InChI:   InChI=1/C12H19NO2S2/c1-10(2)8-9-13-17(14,15)12-6-4-11(16-3)5-7-12/h4-7,10,13H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.421 g/mol  logS: -3.80368  SlogP: 2.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093759  Sterimol/B1: 3.08017  Sterimol/B2: 3.12187  Sterimol/B3: 4.70239
  Sterimol/B4: 6.93286  Sterimol/L: 14.514 
 
 Surface and Volume Properties
  Accessible surface: 511.93  Positive charged surface: 286.016  Negative charged surface: 225.914  Volume: 259
  Hydrophobic surface: 344.842  Hydrophilic surface: 167.088
 
 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.