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IBS-ZINC02229479

 MMsINC code: MMs01809790
Type: Neutral
Formula: C24H27N3O3S
SMILES:   S(C)c1ccc(cc1)C1N(CCCOC(C)C)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C24H27N3O3S/c1-15(2)30-14-6-13-27-23(16-9-11-17(31-3)12-10-16)20-21(25-26-22(20)24(27)29)18-7-4-5-8-19(18)28/h4-5,7-12,15,23,28H,6,13-14H2,1-3H3,(H,25,26)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=129.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.564 g/mol  logS: -5.95774  SlogP: 4.96  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115164  Sterimol/B1: 2.61799  Sterimol/B2: 5.85564  Sterimol/B3: 5.97131
  Sterimol/B4: 6.61335  Sterimol/L: 17.569 
 
 Surface and Volume Properties
  Accessible surface: 716.39  Positive charged surface: 450.926  Negative charged surface: 265.464  Volume: 420.25
  Hydrophobic surface: 482.731  Hydrophilic surface: 233.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.