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NCID-ZINC01725390

 MMsINC code: MMs02349232
Type: Neutral
Formula: C10H13NO2S
SMILES:   S(CCC(N)C(O)=O)c1ccccc1
InChI:   InChI=1/C10H13NO2S/c11-9(10(12)13)6-7-14-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=37.4353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -2.29525  SlogP: 1.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431912  Sterimol/B1: 2.82424  Sterimol/B2: 3.23438  Sterimol/B3: 3.27972
  Sterimol/B4: 4.51885  Sterimol/L: 14.1117 
 
 Surface and Volume Properties
  Accessible surface: 431.323  Positive charged surface: 247.953  Negative charged surface: 183.37  Volume: 200.625
  Hydrophobic surface: 251.755  Hydrophilic surface: 179.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.