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PUBCHEM-ZINC01412475

 MMsINC code: MMs02802537
Type: Neutral
Formula: C22H20FNOS
SMILES:   s1cccc1C=1Oc2c(cccc2)C(C=1CN(C)C)c1ccc(F)cc1
InChI:   InChI=1/C22H20FNOS/c1-24(2)14-18-21(15-9-11-16(23)12-10-15)17-6-3-4-7-19(17)25-22(18)20-8-5-13-26-20/h3-13,21H,14H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.472 g/mol  logS: -5.9302  SlogP: 5.3844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415751  Sterimol/B1: 2.44428  Sterimol/B2: 3.27316  Sterimol/B3: 7.64773
  Sterimol/B4: 7.76789  Sterimol/L: 13.222 
 
 Surface and Volume Properties
  Accessible surface: 586.982  Positive charged surface: 350.521  Negative charged surface: 236.461  Volume: 348.75
  Hydrophobic surface: 581.721  Hydrophilic surface: 5.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02802538
PUBCHEM-ZINC01412475