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NCID-ZINC01564415

 MMsINC code: MMs02226069
Type: Neutral
Formula: C8H5NO3S
SMILES:   s1c2c(cc1)C(=O)NC(=C2)C(O)=O
InChI:   InChI=1/C8H5NO3S/c10-7-4-1-2-13-6(4)3-5(9-7)8(11)12/h1-3H,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=26.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.198 g/mol  logS: -2.02729  SlogP: 0.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.42529e-07  Sterimol/B1: 2.18471  Sterimol/B2: 2.18529  Sterimol/B3: 3.88184
  Sterimol/B4: 4.69117  Sterimol/L: 11.9343 
 
 Surface and Volume Properties
  Accessible surface: 349.197  Positive charged surface: 147.352  Negative charged surface: 201.844  Volume: 157.75
  Hydrophobic surface: 182.684  Hydrophilic surface: 166.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02226070
NCID-ZINC01564415