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PUBCHEM-ZINC01967089

 MMsINC code: MMs02835201
Type: Neutral
Formula: C22H17NO3S
SMILES:   S(=O)(=O)(\C(=C/c1cc(Oc2ccccc2)ccc1)\C#N)c1ccc(cc1)C
InChI:   InChI=1/C22H17NO3S/c1-17-10-12-21(13-11-17)27(24,25)22(16-23)15-18-6-5-9-20(14-18)26-19-7-3-2-4-8-19/h2-15H,1H3/b22-15+

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Potential Energy
Epot(MMFF94)=94.6559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.448 g/mol  logS: -6.49884  SlogP: 5.1257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575996  Sterimol/B1: 3.67882  Sterimol/B2: 4.08675  Sterimol/B3: 4.23195
  Sterimol/B4: 5.87697  Sterimol/L: 19.7752 
 
 Surface and Volume Properties
  Accessible surface: 642.529  Positive charged surface: 315.32  Negative charged surface: 327.209  Volume: 353.25
  Hydrophobic surface: 536.968  Hydrophilic surface: 105.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.