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ENAMINE-ZINC03219819

MMsINC code: MMs01312684

Type: Neutral
Formula: C14H12N2O6S
SMILES:   S(=O)(=O)(NC(C(O)=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N2O6S/c17-14(18)13(10-4-2-1-3-5-10)15-23(21,22)12-8-6-11(7-9-12)16(19)20/h1-9,13,15H,(H,17,18)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=59.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -3.77683  SlogP: 1.7945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100346  Sterimol/B1: 2.97953  Sterimol/B2: 3.76568  Sterimol/B3: 4.82146
  Sterimol/B4: 5.03569  Sterimol/L: 15.9363 
 
 Surface and Volume Properties
  Accessible surface: 516.939  Positive charged surface: 215.699  Negative charged surface: 301.24  Volume: 272.625
  Hydrophobic surface: 297.124  Hydrophilic surface: 219.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01312685
ENAMINE-ZINC03219819