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ENAMINE-ZINC03176490

 MMsINC code: MMs01295940
Type: Neutral
Formula: C15H14N2O6S
SMILES:   S(Oc1ccccc1)(=O)(=NC(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14N2O6S/c1-2-22-15(18)16-24(21,23-13-6-4-3-5-7-13)14-10-8-12(9-11-14)17(19)20/h3-11H,2H2,1H3/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=53.1478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -5.00445  SlogP: 3.6773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105778  Sterimol/B1: 2.11558  Sterimol/B2: 3.00127  Sterimol/B3: 4.06786
  Sterimol/B4: 9.40639  Sterimol/L: 15.2051 
 
 Surface and Volume Properties
  Accessible surface: 571.308  Positive charged surface: 286.263  Negative charged surface: 285.044  Volume: 293.75
  Hydrophobic surface: 412.897  Hydrophilic surface: 158.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  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.