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IFLAB-ZINC05145511

 MMsINC code: MMs02071662
Type: Neutral
Formula: C11H15NO3S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)CC
InChI:   InChI=1/C11H15NO3S/c1-5-8(13)12-10-9(11(14)15-4)6(2)7(3)16-10/h5H2,1-4H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=51.8853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -2.6167  SlogP: 2.50004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410964  Sterimol/B1: 2.76731  Sterimol/B2: 3.33278  Sterimol/B3: 4.655
  Sterimol/B4: 6.65241  Sterimol/L: 13.1372 
 
 Surface and Volume Properties
  Accessible surface: 467.75  Positive charged surface: 302.576  Negative charged surface: 165.174  Volume: 227.125
  Hydrophobic surface: 377.812  Hydrophilic surface: 89.938
 
 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.