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ASINEX-ZINC02306747

 MMsINC code: MMs00268438
Type: Neutral
Formula: C9H11NO4S
SMILES:   s1cccc1C(=O)C(O)NC(OCC)=O
InChI:   InChI=1/C9H11NO4S/c1-2-14-9(13)10-8(12)7(11)6-4-3-5-15-6/h3-5,8,12H,2H2,1H3,(H,10,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=18.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.75125  SlogP: 0.9953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282811  Sterimol/B1: 2.56764  Sterimol/B2: 3.20103  Sterimol/B3: 3.22108
  Sterimol/B4: 4.03684  Sterimol/L: 15.544 
 
 Surface and Volume Properties
  Accessible surface: 436.093  Positive charged surface: 245.116  Negative charged surface: 190.977  Volume: 198.625
  Hydrophobic surface: 280.675  Hydrophilic surface: 155.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.