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ASINEX-ZINC00122329

 MMsINC code: MMs00078525
Type: Neutral
Formula: C12H15NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(OC)=O)c1ccccc1
InChI:   InChI=1/C12H15NO4S/c1-17-12(14)11-8-5-9-13(11)18(15,16)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=46.7044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.25899  SlogP: 1.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140327  Sterimol/B1: 2.33474  Sterimol/B2: 3.78398  Sterimol/B3: 4.36733
  Sterimol/B4: 6.97894  Sterimol/L: 13.4859 
 
 Surface and Volume Properties
  Accessible surface: 464.35  Positive charged surface: 302.832  Negative charged surface: 161.517  Volume: 239.625
  Hydrophobic surface: 391.934  Hydrophilic surface: 72.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.