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PUBCHEM-ZINC06145284

 MMsINC code: MMs03562512
Type: Neutral
Formula: C18H19NO4S
SMILES:   S(=O)(=O)(NC(C1CC1C(OC)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H19NO4S/c1-23-18(20)16-12-15(16)17(13-8-4-2-5-9-13)19-24(21,22)14-10-6-3-7-11-14/h2-11,15-17,19H,12H2,1H3/t15-,16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=38.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -3.58235  SlogP: 2.6108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203973  Sterimol/B1: 2.24054  Sterimol/B2: 4.03106  Sterimol/B3: 4.83416
  Sterimol/B4: 9.78189  Sterimol/L: 14.0969 
 
 Surface and Volume Properties
  Accessible surface: 587.481  Positive charged surface: 335.633  Negative charged surface: 251.848  Volume: 321.875
  Hydrophobic surface: 461.482  Hydrophilic surface: 125.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.