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ASINEX-ZINC05019833

 MMsINC code: MMs00437944
Type: Neutral
Formula: C21H23NO2S
SMILES:   s1cccc1CNCc1cc(OC)c(OCc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H23NO2S/c1-16-5-7-17(8-6-16)15-24-20-10-9-18(12-21(20)23-2)13-22-14-19-4-3-11-25-19/h3-12,22H,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.486 g/mol  logS: -5.04253  SlogP: 5.73312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737524  Sterimol/B1: 3.36861  Sterimol/B2: 4.26791  Sterimol/B3: 4.9892
  Sterimol/B4: 6.02402  Sterimol/L: 20.0895 
 
 Surface and Volume Properties
  Accessible surface: 686.874  Positive charged surface: 425.543  Negative charged surface: 261.331  Volume: 356.875
  Hydrophobic surface: 645.087  Hydrophilic surface: 41.787
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00437945
ASINEX-ZINC05019833