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IFLAB-ZINC02718561

MMsINC code: MMs02001262

Type: Neutral
Formula: C24H28N2O3S
SMILES:   S(c1c(nn(C(C)(C)C)c1OC(=O)c1ccc(OC(C)C)cc1)C)c1ccccc1
InChI:   InChI=1/C24H28N2O3S/c1-16(2)28-19-14-12-18(13-15-19)23(27)29-22-21(30-20-10-8-7-9-11-20)17(3)25-26(22)24(4,5)6/h7-16H,1-6H3

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Potential Energy
Epot(MMFF94)=128.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -6.98533  SlogP: 6.41562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108014  Sterimol/B1: 2.52933  Sterimol/B2: 6.25324  Sterimol/B3: 6.30703
  Sterimol/B4: 7.66549  Sterimol/L: 17.7094 
 
 Surface and Volume Properties
  Accessible surface: 729.07  Positive charged surface: 433.638  Negative charged surface: 295.433  Volume: 422.25
  Hydrophobic surface: 609.619  Hydrophilic surface: 119.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.