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PUBCHEM-ZINC05455050

 MMsINC code: MMs03274244
Type: Neutral
Formula: C11H16N2O2S
SMILES:   S(=O)(=O)(N\N=C(/CCC)\C)c1ccccc1
InChI:   InChI=1/C11H16N2O2S/c1-3-7-10(2)12-13-16(14,15)11-8-5-4-6-9-11/h4-6,8-9,13H,3,7H2,1-2H3/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.327 g/mol  logS: -2.77525  SlogP: 2.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097956  Sterimol/B1: 2.97801  Sterimol/B2: 3.37053  Sterimol/B3: 4.4347
  Sterimol/B4: 6.06913  Sterimol/L: 13.7157 
 
 Surface and Volume Properties
  Accessible surface: 477.953  Positive charged surface: 276.608  Negative charged surface: 201.345  Volume: 226.625
  Hydrophobic surface: 367.498  Hydrophilic surface: 110.455
 
 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.