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ASINEX-ZINC00246719

 MMsINC code: MMs00098627
Type: Neutral
Formula: C14H10N2O2S2
SMILES:   s1cccc1-c1nc(sc1)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H10N2O2S2/c17-13(18)9-3-5-10(6-4-9)15-14-16-11(8-20-14)12-2-1-7-19-12/h1-8H,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=63.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -4.4637  SlogP: 4.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012436  Sterimol/B1: 2.33822  Sterimol/B2: 3.15721  Sterimol/B3: 3.56132
  Sterimol/B4: 4.61793  Sterimol/L: 17.5896 
 
 Surface and Volume Properties
  Accessible surface: 508.856  Positive charged surface: 243.464  Negative charged surface: 265.392  Volume: 261.625
  Hydrophobic surface: 361.965  Hydrophilic surface: 146.891
 
 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


MMs00098628
ASINEX-ZINC00246719