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MAYBRIDGE-ZINC00173107

 MMsINC code: MMs02146959
Type: Neutral
Formula: C13H9NO4S
SMILES:   S(c1ccccc1C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9NO4S/c15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h1-8H,(H,15,16)

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Potential Energy
Epot(MMFF94)=78.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.284 g/mol  logS: -4.98977  SlogP: 3.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859088  Sterimol/B1: 2.49944  Sterimol/B2: 3.64786  Sterimol/B3: 3.68364
  Sterimol/B4: 6.47682  Sterimol/L: 14.2596 
 
 Surface and Volume Properties
  Accessible surface: 461.279  Positive charged surface: 204.581  Negative charged surface: 256.698  Volume: 232.625
  Hydrophobic surface: 269.348  Hydrophilic surface: 191.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02146960
MAYBRIDGE-ZINC00173107