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ENAMINE-ZINC03342914

 MMsINC code: MMs01384274
Type: Neutral
Formula: C17H13NO6S
SMILES:   S(\C(=C\c1ccc(cc1)C(OC)=O)\C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H13NO6S/c1-24-17(21)12-4-2-11(3-5-12)10-15(16(19)20)25-14-8-6-13(7-9-14)18(22)23/h2-10H,1H3,(H,19,20)/b15-10+

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Potential Energy
Epot(MMFF94)=118.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.358 g/mol  logS: -5.91335  SlogP: 3.5992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670762  Sterimol/B1: 3.20129  Sterimol/B2: 3.54198  Sterimol/B3: 3.87975
  Sterimol/B4: 7.99785  Sterimol/L: 16.4849 
 
 Surface and Volume Properties
  Accessible surface: 580.527  Positive charged surface: 299.819  Negative charged surface: 280.707  Volume: 306
  Hydrophobic surface: 351.842  Hydrophilic surface: 228.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01384275
ENAMINE-ZINC03342914