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PUBCHEM-ZINC06521927

 MMsINC code: MMs03780323
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(C=1N(CC=2CC(CC=2)CO)C(=O)NC(=O)C=1C(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C22H28N2O3S/c1-13(2)19-20(26)23-22(27)24(11-16-5-6-17(10-16)12-25)21(19)28-18-8-14(3)7-15(4)9-18/h5,7-9,13,17,25H,6,10-12H2,1-4H3,(H,23,26,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=50.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.77467  SlogP: 4.14364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277946  Sterimol/B1: 2.66505  Sterimol/B2: 5.2262  Sterimol/B3: 6.66141
  Sterimol/B4: 7.60326  Sterimol/L: 14.9177 
 
 Surface and Volume Properties
  Accessible surface: 663.03  Positive charged surface: 446.118  Negative charged surface: 216.911  Volume: 390.125
  Hydrophobic surface: 454.221  Hydrophilic surface: 208.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.