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IFLAB-ZINC02458527

 MMsINC code: MMs01991385
Type: Neutral
Formula: C10H7FN2OS
SMILES:   S1\C(=C/c2ccccc2F)\C(=O)N=C1N
InChI:   InChI=1/C10H7FN2OS/c11-7-4-2-1-3-6(7)5-8-9(14)13-10(12)15-8/h1-5H,(H2,12,13,14)/b8-5-

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Potential Energy
Epot(MMFF94)=54.7265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.243 g/mol  logS: -3.5864  SlogP: 1.7547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126374  Sterimol/B1: 2.14304  Sterimol/B2: 2.53627  Sterimol/B3: 2.76869
  Sterimol/B4: 6.21209  Sterimol/L: 12.7003 
 
 Surface and Volume Properties
  Accessible surface: 392.492  Positive charged surface: 194.076  Negative charged surface: 198.416  Volume: 186.25
  Hydrophobic surface: 214.967  Hydrophilic surface: 177.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.