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CHEMBRIDGE-ZINC00433839

 MMsINC code: MMs00613673
Type: Neutral
Formula: C14H21NO3S
SMILES:   s1c(C)c(CC)c(C(OC(C)C)=O)c1NC(=O)CC
InChI:   InChI=1/C14H21NO3S/c1-6-10-9(5)19-13(15-11(16)7-2)12(10)14(17)18-8(3)4/h8H,6-7H2,1-5H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=50.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.392 g/mol  logS: -3.78634  SlogP: 3.53259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093129  Sterimol/B1: 2.19787  Sterimol/B2: 4.64702  Sterimol/B3: 4.80393
  Sterimol/B4: 8.0997  Sterimol/L: 13.9913 
 
 Surface and Volume Properties
  Accessible surface: 539.876  Positive charged surface: 347.461  Negative charged surface: 192.414  Volume: 280.125
  Hydrophobic surface: 401.23  Hydrophilic surface: 138.646
 
 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.