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PUBCHEM-ZINC06201449

 MMsINC code: MMs03608965
Type: Neutral
Formula: C17H21NO3S
SMILES:   S(=O)(=O)(NC(CO)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C17H21NO3S/c1-13(2)14-8-10-16(11-9-14)22(20,21)18-17(12-19)15-6-4-3-5-7-15/h3-11,13,17-19H,12H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=48.0958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.29258  SlogP: 2.9174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946401  Sterimol/B1: 3.53241  Sterimol/B2: 3.53875  Sterimol/B3: 4.68498
  Sterimol/B4: 5.61075  Sterimol/L: 16.8436 
 
 Surface and Volume Properties
  Accessible surface: 560.671  Positive charged surface: 328.423  Negative charged surface: 232.248  Volume: 307.625
  Hydrophobic surface: 405.129  Hydrophilic surface: 155.542
 
 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.