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PUBCHEM-ZINC06627756

 MMsINC code: MMs03829432
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(Cc1c2c(ccc1)cccc2)CC(=O)N1CC(OCC1)COc1ccc(nc1)C
InChI:   InChI=1/C24H26N2O3S/c1-18-9-10-21(13-25-18)29-15-22-14-26(11-12-28-22)24(27)17-30-16-20-7-4-6-19-5-2-3-8-23(19)20/h2-10,13,22H,11-12,14-17H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.48623  SlogP: 4.34922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457094  Sterimol/B1: 3.22214  Sterimol/B2: 3.63629  Sterimol/B3: 5.46038
  Sterimol/B4: 5.51882  Sterimol/L: 23.7191 
 
 Surface and Volume Properties
  Accessible surface: 748.597  Positive charged surface: 486.739  Negative charged surface: 252.065  Volume: 406.75
  Hydrophobic surface: 657.689  Hydrophilic surface: 90.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.