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PUBCHEM-ZINC05685946

 MMsINC code: MMs03347575
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S(=O)(=O)(N\N=C(/C(C)C)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H18N2O2S/c1-13(2)16(14-9-5-3-6-10-14)17-18-21(19,20)15-11-7-4-8-12-15/h3-13,18H,1-2H3/b17-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -4.22234  SlogP: 3.0252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161548  Sterimol/B1: 2.08478  Sterimol/B2: 3.35908  Sterimol/B3: 6.32496
  Sterimol/B4: 7.34896  Sterimol/L: 13.803 
 
 Surface and Volume Properties
  Accessible surface: 534.566  Positive charged surface: 285.364  Negative charged surface: 249.202  Volume: 287.875
  Hydrophobic surface: 420.091  Hydrophilic surface: 114.475
 
 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.