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ASINEX-ZINC05006584

 MMsINC code: MMs00434145
Type: Neutral
Formula: C17H11FN2O3S
SMILES:   S\1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N/C/1=N/c1ccccc1F
InChI:   InChI=1/C17H11FN2O3S/c18-12-3-1-2-4-13(12)19-17-20-15(21)14(24-17)9-10-5-7-11(8-6-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/b14-9-

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Potential Energy
Epot(MMFF94)=73.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.35 g/mol  logS: -5.27367  SlogP: 3.4155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567751  Sterimol/B1: 2.30093  Sterimol/B2: 3.45013  Sterimol/B3: 4.63155
  Sterimol/B4: 8.48602  Sterimol/L: 14.2965 
 
 Surface and Volume Properties
  Accessible surface: 555.212  Positive charged surface: 282.428  Negative charged surface: 272.784  Volume: 290.5
  Hydrophobic surface: 350.377  Hydrophilic surface: 204.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00434146
ASINEX-ZINC05006584