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CHEMBLOCK-ZINC00049986

 MMsINC code: MMs00488562
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OC)=O)c1ccccc1
InChI:   InChI=1/C12H17NO4S/c1-9(2)11(12(14)17-3)13-18(15,16)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=30.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.36178  SlogP: 1.1625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185303  Sterimol/B1: 2.40947  Sterimol/B2: 3.58593  Sterimol/B3: 4.84985
  Sterimol/B4: 6.35512  Sterimol/L: 13.0957 
 
 Surface and Volume Properties
  Accessible surface: 470.073  Positive charged surface: 286.895  Negative charged surface: 183.178  Volume: 247.875
  Hydrophobic surface: 341.005  Hydrophilic surface: 129.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.