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PUBCHEM-ZINC06205415

 MMsINC code: MMs03613117
Type: Neutral
Formula: C18H28N2O3S
SMILES:   S(CC(NC(=O)C)C(=O)N(CCO)CC)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H28N2O3S/c1-5-20(10-11-21)18(23)17(19-14(4)22)12-24-16-8-6-15(7-9-16)13(2)3/h6-9,13,17,21H,5,10-12H2,1-4H3,(H,19,22)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=103.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.499 g/mol  logS: -4.28182  SlogP: 2.2476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886548  Sterimol/B1: 2.28693  Sterimol/B2: 3.2921  Sterimol/B3: 4.77465
  Sterimol/B4: 9.08856  Sterimol/L: 16.9045 
 
 Surface and Volume Properties
  Accessible surface: 642.614  Positive charged surface: 441.599  Negative charged surface: 201.014  Volume: 352.75
  Hydrophobic surface: 463.308  Hydrophilic surface: 179.306
 
 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.