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ASINEX-ZINC00272425

 MMsINC code: MMs00104905
Type: Neutral
Formula: C12H15NO5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(OC)=O
InChI:   InChI=1/C12H15NO5S/c1-17-12(14)10-3-2-4-11(9-10)19(15,16)13-5-7-18-8-6-13/h2-4,9H,5-8H2,1H3

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Potential Energy
Epot(MMFF94)=54.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -1.97165  SlogP: 0.4941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638507  Sterimol/B1: 2.66905  Sterimol/B2: 3.21863  Sterimol/B3: 4.54619
  Sterimol/B4: 6.36384  Sterimol/L: 14.82 
 
 Surface and Volume Properties
  Accessible surface: 488.913  Positive charged surface: 339.192  Negative charged surface: 149.721  Volume: 248.5
  Hydrophobic surface: 380.213  Hydrophilic surface: 108.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.