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PUBCHEM-ZINC00383962

 MMsINC code: MMs02668681
Type: Neutral
Formula: C16H15FOS2
SMILES:   S1CCCSC1=C1CC\C(=C\c2ccc(F)cc2)\C1=O
InChI:   InChI=1/C16H15FOS2/c17-13-5-2-11(3-6-13)10-12-4-7-14(15(12)18)16-19-8-1-9-20-16/h2-3,5-6,10H,1,4,7-9H2/b12-10-

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Potential Energy
Epot(MMFF94)=66.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.425 g/mol  logS: -5.38415  SlogP: 4.6537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468801  Sterimol/B1: 2.88808  Sterimol/B2: 3.37897  Sterimol/B3: 5.03946
  Sterimol/B4: 5.10757  Sterimol/L: 14.5499 
 
 Surface and Volume Properties
  Accessible surface: 509.75  Positive charged surface: 304.423  Negative charged surface: 205.327  Volume: 276.125
  Hydrophobic surface: 432.207  Hydrophilic surface: 77.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.