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PUBCHEM-ZINC01412480

 MMsINC code: MMs02802547
Type: Neutral
Formula: C23H23NO2S
SMILES:   s1cccc1C=1Oc2c(cccc2)C(C=1CN(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C23H23NO2S/c1-24(2)15-19-22(16-10-12-17(25-3)13-11-16)18-7-4-5-8-20(18)26-23(19)21-9-6-14-27-21/h4-14,22H,15H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.508 g/mol  logS: -5.6856  SlogP: 5.2539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43408  Sterimol/B1: 2.64303  Sterimol/B2: 2.96456  Sterimol/B3: 7.97553
  Sterimol/B4: 8.90628  Sterimol/L: 14.8107 
 
 Surface and Volume Properties
  Accessible surface: 624.514  Positive charged surface: 419.038  Negative charged surface: 205.476  Volume: 370.75
  Hydrophobic surface: 610.096  Hydrophilic surface: 14.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02802548
PUBCHEM-ZINC01412480