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PUBCHEM-ZINC06882862

 MMsINC code: MMs03886845
Type: Neutral
Formula: C11H7F3N2OS
SMILES:   S1\C(=C\c2ccc(cc2)C(F)(F)F)\C(=O)N=C1N
InChI:   InChI=1/C11H7F3N2OS/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(17)16-10(15)18-8/h1-5H,(H2,15,16,17)/b8-5+

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Potential Energy
Epot(MMFF94)=56.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.25 g/mol  logS: -4.34797  SlogP: 2.9459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327136  Sterimol/B1: 2.097  Sterimol/B2: 3.32074  Sterimol/B3: 3.45945
  Sterimol/B4: 4.57342  Sterimol/L: 14.2168 
 
 Surface and Volume Properties
  Accessible surface: 433.389  Positive charged surface: 176.849  Negative charged surface: 256.54  Volume: 210.625
  Hydrophobic surface: 152.815  Hydrophilic surface: 280.574
 
 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.