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ASINEX-ZINC00186553

 MMsINC code: MMs00087667
Type: Neutral
Formula: C12H15NO5S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C12H15NO5S/c1-18-9-4-6-10(7-5-9)19(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=50.9818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -1.89704  SlogP: 0.9329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117402  Sterimol/B1: 3.14051  Sterimol/B2: 4.05029  Sterimol/B3: 4.36279
  Sterimol/B4: 5.19554  Sterimol/L: 14.1991 
 
 Surface and Volume Properties
  Accessible surface: 478.032  Positive charged surface: 309.823  Negative charged surface: 168.209  Volume: 245.625
  Hydrophobic surface: 340.555  Hydrophilic surface: 137.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00087668
ASINEX-ZINC00186553