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CHEMSTAR-ZINC04155287

 MMsINC code: MMs01109243
Type: Neutral
Formula: C11H15NO3S
SMILES:   s1ccc(NC(=O)C(C)(C)C)c1C(OC)=O
InChI:   InChI=1/C11H15NO3S/c1-11(2,3)10(14)12-7-5-6-16-8(7)9(13)15-4/h5-6H,1-4H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=48.6043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -2.38804  SlogP: 2.5193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818795  Sterimol/B1: 3.53129  Sterimol/B2: 3.70903  Sterimol/B3: 4.03285
  Sterimol/B4: 5.75995  Sterimol/L: 13.323 
 
 Surface and Volume Properties
  Accessible surface: 456.763  Positive charged surface: 279.114  Negative charged surface: 177.649  Volume: 224.5
  Hydrophobic surface: 352.584  Hydrophilic surface: 104.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.