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BACHEM-ZINC02560851

 MMsINC code: MMs00483964
Type: Neutral
Formula: C16H19NO4S
SMILES:   s1cc(c2c1cccc2)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.397 g/mol  logS: -4.1472  SlogP: 3.42167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166802  Sterimol/B1: 3.00182  Sterimol/B2: 5.2327  Sterimol/B3: 5.72624
  Sterimol/B4: 5.89148  Sterimol/L: 13.5778 
 
 Surface and Volume Properties
  Accessible surface: 560.343  Positive charged surface: 315.307  Negative charged surface: 241.717  Volume: 298.375
  Hydrophobic surface: 395.985  Hydrophilic surface: 164.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00483965
BACHEM-ZINC02560851