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ENAMINE-ZINC04928817

 MMsINC code: MMs01565688
Type: Neutral
Formula: C17H16N2O5S
SMILES:   S(CCC(OCC(=O)Nc1ccc([N+](=O)[O-])cc1)=O)c1ccccc1
InChI:   InChI=1/C17H16N2O5S/c20-16(18-13-6-8-14(9-7-13)19(22)23)12-24-17(21)10-11-25-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,18,20)

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Potential Energy
Epot(MMFF94)=86.8844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.39 g/mol  logS: -5.48303  SlogP: 3.2589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00755765  Sterimol/B1: 2.64507  Sterimol/B2: 2.68218  Sterimol/B3: 3.2034
  Sterimol/B4: 4.62379  Sterimol/L: 22.675 
 
 Surface and Volume Properties
  Accessible surface: 641.636  Positive charged surface: 322.331  Negative charged surface: 319.306  Volume: 318.625
  Hydrophobic surface: 435.979  Hydrophilic surface: 205.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.