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MAYBRIDGE-ZINC01043442

 MMsINC code: MMs02155179
Type: Neutral
Formula: C12H8N2O2S
SMILES:   s1c2cc(ccc2nc1-n1cccc1)C(O)=O
InChI:   InChI=1/C12H8N2O2S/c15-11(16)8-3-4-9-10(7-8)17-12(13-9)14-5-1-2-6-14/h1-7H,(H,15,16)

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Potential Energy
Epot(MMFF94)=44.9373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.274 g/mol  logS: -2.80222  SlogP: 2.7852  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63903e-07  Sterimol/B1: 2.17726  Sterimol/B2: 2.19274  Sterimol/B3: 3.13924
  Sterimol/B4: 4.82285  Sterimol/L: 15.2768 
 
 Surface and Volume Properties
  Accessible surface: 440.61  Positive charged surface: 212.126  Negative charged surface: 228.484  Volume: 212.5
  Hydrophobic surface: 276.109  Hydrophilic surface: 164.501
 
 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


MMs02155180
MAYBRIDGE-ZINC01043442