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PUBCHEM-ZINC06426888

 MMsINC code: MMs03726367
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(N(CC(O)=O)c1cc(cc(c1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO4S/c1-12-4-6-16(7-5-12)23(21,22)18(11-17(19)20)15-9-13(2)8-14(3)10-15/h4-10H,11H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=64.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.5399  SlogP: 2.89176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196372  Sterimol/B1: 3.4524  Sterimol/B2: 4.35196  Sterimol/B3: 4.53687
  Sterimol/B4: 7.9092  Sterimol/L: 14.6359 
 
 Surface and Volume Properties
  Accessible surface: 566.303  Positive charged surface: 326.878  Negative charged surface: 239.424  Volume: 307.125
  Hydrophobic surface: 431.499  Hydrophilic surface: 134.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03726368
PUBCHEM-ZINC06426888