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PUBCHEM-ZINC03199607

 MMsINC code: MMs03007332
Type: Neutral
Formula: C17H13F2NO3S
SMILES:   S(=O)(=O)(\C(=C/c1ccc(OC(F)F)cc1)\C#N)c1ccc(cc1)C
InChI:   InChI=1/C17H13F2NO3S/c1-12-2-8-15(9-3-12)24(21,22)16(11-20)10-13-4-6-14(7-5-13)23-17(18)19/h2-10,17H,1H3/b16-10+

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Potential Energy
Epot(MMFF94)=83.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.357 g/mol  logS: -4.85038  SlogP: 4.3547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092053  Sterimol/B1: 2.36691  Sterimol/B2: 3.5112  Sterimol/B3: 4.86601
  Sterimol/B4: 6.64046  Sterimol/L: 17.4052 
 
 Surface and Volume Properties
  Accessible surface: 558.365  Positive charged surface: 251.092  Negative charged surface: 307.274  Volume: 296.375
  Hydrophobic surface: 367.538  Hydrophilic surface: 190.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.