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IFLAB-ZINC05153169

 MMsINC code: MMs02074728
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.34 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: 0.0408943  Sterimol/B1: 3.60302  Sterimol/B2: 3.61604  Sterimol/B3: 4.24763
  Sterimol/B4: 9.49278  Sterimol/L: 19.497 
 
 Surface and Volume Properties
  Accessible surface: 710.685  Positive charged surface: 455.622  Negative charged surface: 255.063  Volume: 402
  Hydrophobic surface: 666.353  Hydrophilic surface: 44.332
 
 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


MMs02074729
IFLAB-ZINC05153169