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MAYBRIDGE-ZINC04342991

 MMsINC code: MMs02169297
Type: Neutral
Formula: C19H13NO4S
SMILES:   S(c1ccccc1-c1ccccc1[N+](=O)[O-])c1ccccc1C(O)=O
InChI:   InChI=1/C19H13NO4S/c21-19(22)15-9-3-6-12-18(15)25-17-11-5-2-8-14(17)13-7-1-4-10-16(13)20(23)24/h1-12H,(H,21,22)

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Potential Energy
Epot(MMFF94)=129.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -7.41615  SlogP: 5.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.407886  Sterimol/B1: 2.49374  Sterimol/B2: 3.33989  Sterimol/B3: 6.60507
  Sterimol/B4: 6.97311  Sterimol/L: 12.6409 
 
 Surface and Volume Properties
  Accessible surface: 532.419  Positive charged surface: 276.023  Negative charged surface: 255.835  Volume: 309.5
  Hydrophobic surface: 383.225  Hydrophilic surface: 149.194
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02169298
MAYBRIDGE-ZINC04342991