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IFLAB-ZINC02458529

 MMsINC code: MMs01991386
Type: Neutral
Formula: C10H7FN2OS
SMILES:   S1\C(=C\c2ccc(F)cc2)\C(=O)N=C1N
InChI:   InChI=1/C10H7FN2OS/c11-7-3-1-6(2-4-7)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)=37.9984 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: 0.0316636  Sterimol/B1: 2.3068  Sterimol/B2: 2.56686  Sterimol/B3: 3.02605
  Sterimol/B4: 5.21241  Sterimol/L: 13.2123 
 
 Surface and Volume Properties
  Accessible surface: 397.376  Positive charged surface: 196.656  Negative charged surface: 200.72  Volume: 185.875
  Hydrophobic surface: 220.294  Hydrophilic surface: 177.082
 
 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.