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MAYBRIDGE-ZINC04088505

 MMsINC code: MMs02162473
Type: Neutral
Formula: C8H9NO3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)C
InChI:   InChI=1/C8H9NO3S/c1-5(10)9-7-6(3-4-13-7)8(11)12-2/h3-4H,1-2H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=32.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -1.94107  SlogP: 1.4931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198047  Sterimol/B1: 2.37486  Sterimol/B2: 2.45956  Sterimol/B3: 2.51215
  Sterimol/B4: 6.92325  Sterimol/L: 12.2219 
 
 Surface and Volume Properties
  Accessible surface: 386.192  Positive charged surface: 235.325  Negative charged surface: 150.867  Volume: 174.375
  Hydrophobic surface: 308.506  Hydrophilic surface: 77.686
 
 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.