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CHEMBRIDGE-ZINC00141072

 MMsINC code: MMs00591026
Type: Neutral
Formula: C18H21NO3S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C18H21NO3S/c1-5-22-16(20)13-11-14(12-9-7-6-8-10-12)23-15(13)19-17(21)18(2,3)4/h6-11H,5H2,1-4H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=67.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -5.26877  SlogP: 4.5764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389157  Sterimol/B1: 2.50389  Sterimol/B2: 3.62333  Sterimol/B3: 3.62513
  Sterimol/B4: 11.6634  Sterimol/L: 15.4911 
 
 Surface and Volume Properties
  Accessible surface: 607.706  Positive charged surface: 362.314  Negative charged surface: 245.392  Volume: 323.125
  Hydrophobic surface: 487.211  Hydrophilic surface: 120.495
 
 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.