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PUBCHEM-ZINC05575892

 MMsINC code: MMs03311741
Type: Neutral
Formula: C19H13FN2OS2
SMILES:   S1C(\C=C/2\c3c(N=C\2C)cccc3)=C(O)N(c2ccc(F)cc2)C1=S
InChI:   InChI=1/C19H13FN2OS2/c1-11-15(14-4-2-3-5-16(14)21-11)10-17-18(23)22(19(24)25-17)13-8-6-12(20)7-9-13/h2-10,23H,1H3/b15-10+

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Potential Energy
Epot(MMFF94)=176.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.456 g/mol  logS: -7.04539  SlogP: 5.5805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279026  Sterimol/B1: 2.3089  Sterimol/B2: 2.71781  Sterimol/B3: 4.6068
  Sterimol/B4: 6.69028  Sterimol/L: 18.1198 
 
 Surface and Volume Properties
  Accessible surface: 573.824  Positive charged surface: 266.297  Negative charged surface: 307.527  Volume: 318.5
  Hydrophobic surface: 431.572  Hydrophilic surface: 142.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.