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IFLAB-ZINC05153182

 MMsINC code: MMs02074752
Type: Neutral
Formula: C23H24N2O2S
SMILES:   s1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)COc1ccccc1
InChI:   InChI=1/C23H24N2O2S/c26-23(17-27-20-9-2-1-3-10-20)24-15-21(22-11-6-14-28-22)25-13-12-18-7-4-5-8-19(18)16-25/h1-11,14,21H,12-13,15-17H2,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -5.03206  SlogP: 4.40457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285977  Sterimol/B1: 2.93436  Sterimol/B2: 4.18484  Sterimol/B3: 4.99844
  Sterimol/B4: 7.38488  Sterimol/L: 20.4334 
 
 Surface and Volume Properties
  Accessible surface: 687.767  Positive charged surface: 399.821  Negative charged surface: 287.946  Volume: 384.75
  Hydrophobic surface: 633.174  Hydrophilic surface: 54.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02074753
IFLAB-ZINC05153182