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ASINEX-ZINC04951766

 MMsINC code: MMs00411645
Type: Neutral
Formula: C16H16N2O5S
SMILES:   S(=O)(=O)(N(CC1OC1)c1ccccc1[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C16H16N2O5S/c1-12-6-8-14(9-7-12)24(21,22)17(10-13-11-23-13)15-4-2-3-5-16(15)18(19)20/h2-9,13H,10-11H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=97.0422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -4.67793  SlogP: 2.49732  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124621  Sterimol/B1: 3.1214  Sterimol/B2: 4.59642  Sterimol/B3: 5.46847
  Sterimol/B4: 5.6075  Sterimol/L: 14.1244 
 
 Surface and Volume Properties
  Accessible surface: 544.742  Positive charged surface: 259.072  Negative charged surface: 285.67  Volume: 301.875
  Hydrophobic surface: 429.177  Hydrophilic surface: 115.565
 
 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.