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ACROSORGANICS-ZINC02559040

 MMsINC code: MMs00014282
Type: Neutral
Formula: C10H13NO2S
SMILES:   S(C(C(N)C(O)=O)C)c1ccccc1
InChI:   InChI=1/C10H13NO2S/c1-7(9(11)10(12)13)14-8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=58.6762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -2.42069  SlogP: 1.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112559  Sterimol/B1: 2.47124  Sterimol/B2: 2.73736  Sterimol/B3: 4.74687
  Sterimol/B4: 5.70385  Sterimol/L: 11.6219 
 
 Surface and Volume Properties
  Accessible surface: 402.35  Positive charged surface: 221.825  Negative charged surface: 180.525  Volume: 198.75
  Hydrophobic surface: 229.021  Hydrophilic surface: 173.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.