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PUBCHEM-ZINC01225956

 MMsINC code: MMs02790452
Type: Neutral
Formula: C21H20N2O2S
SMILES:   S(=O)(=O)(N\N=C(/c1ccc(cc1)C)\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H20N2O2S/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)22-23-26(24,25)20-14-10-17(2)11-15-20/h3-15,23H,1-2H3/b22-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.469 g/mol  logS: -6.52718  SlogP: 4.03434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098624  Sterimol/B1: 2.18895  Sterimol/B2: 4.02495  Sterimol/B3: 4.60005
  Sterimol/B4: 11.0619  Sterimol/L: 14.7418 
 
 Surface and Volume Properties
  Accessible surface: 625.287  Positive charged surface: 327.355  Negative charged surface: 297.932  Volume: 350
  Hydrophobic surface: 547.577  Hydrophilic surface: 77.71
 
 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.