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ASINEX-ZINC04713033

 MMsINC code: MMs00362482
Type: Neutral
Formula: C14H11NO3S
SMILES:   s1c(ccc1\C=C\C(=O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C14H11NO3S/c1-10-2-7-13(19-10)8-9-14(16)11-3-5-12(6-4-11)15(17)18/h2-9H,1H3/b9-8+

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Potential Energy
Epot(MMFF94)=75.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -4.8738  SlogP: 3.86082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00307967  Sterimol/B1: 2.19385  Sterimol/B2: 2.51219  Sterimol/B3: 2.62607
  Sterimol/B4: 6.35193  Sterimol/L: 16.6853 
 
 Surface and Volume Properties
  Accessible surface: 491.539  Positive charged surface: 196.638  Negative charged surface: 294.901  Volume: 247.125
  Hydrophobic surface: 375.095  Hydrophilic surface: 116.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.