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IFLAB-ZINC05153171

 MMsINC code: MMs02074730
Type: Neutral
Formula: C24H26N2O2S
SMILES:   s1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C24H26N2O2S/c1-28-21-10-8-18(9-11-21)15-24(27)25-16-22(23-7-4-14-29-23)26-13-12-19-5-2-3-6-20(19)17-26/h2-11,14,22H,12-13,15-17H2,1H3,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -5.06709  SlogP: 4.57684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740752  Sterimol/B1: 3.84815  Sterimol/B2: 4.45935  Sterimol/B3: 6.38602
  Sterimol/B4: 7.17828  Sterimol/L: 17.9289 
 
 Surface and Volume Properties
  Accessible surface: 700.381  Positive charged surface: 449.479  Negative charged surface: 250.902  Volume: 397.25
  Hydrophobic surface: 654.374  Hydrophilic surface: 46.007
 
 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


MMs02074731
IFLAB-ZINC05153171