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PUBCHEM-ZINC06380749

 MMsINC code: MMs03694722
Type: Neutral
Formula: C17H22N2O3S
SMILES:   S(C=1N(OCCC)C(=O)NC(=O)C=1C(C)C)c1cc(ccc1)C
InChI:   InChI=1/C17H22N2O3S/c1-5-9-22-19-16(23-13-8-6-7-12(4)10-13)14(11(2)3)15(20)18-17(19)21/h6-8,10-11H,5,9H2,1-4H3,(H,18,20,21)

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Potential Energy
Epot(MMFF94)=48.3796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -5.78241  SlogP: 3.84812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219721  Sterimol/B1: 2.38463  Sterimol/B2: 2.9523  Sterimol/B3: 5.41561
  Sterimol/B4: 10.1192  Sterimol/L: 12.739 
 
 Surface and Volume Properties
  Accessible surface: 579.429  Positive charged surface: 364.777  Negative charged surface: 214.652  Volume: 319.625
  Hydrophobic surface: 397.724  Hydrophilic surface: 181.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.