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PUBCHEM-ZINC00094888

 MMsINC code: MMs02632399
Type: Neutral
Formula: C17H14FNO2S
SMILES:   s1cccc1-c1n(c(cc1)CCC(O)=O)-c1ccc(F)cc1
InChI:   InChI=1/C17H14FNO2S/c18-12-3-5-13(6-4-12)19-14(8-10-17(20)21)7-9-15(19)16-2-1-11-22-16/h1-7,9,11H,8,10H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=68.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.368 g/mol  logS: -3.92439  SlogP: 4.36207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908468  Sterimol/B1: 2.49617  Sterimol/B2: 4.00573  Sterimol/B3: 4.05712
  Sterimol/B4: 7.41209  Sterimol/L: 14.9512 
 
 Surface and Volume Properties
  Accessible surface: 516.408  Positive charged surface: 265.386  Negative charged surface: 251.022  Volume: 282.375
  Hydrophobic surface: 415.453  Hydrophilic surface: 100.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02632400
PUBCHEM-ZINC00094888