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MAYBRIDGE-ZINC00072462

 MMsINC code: MMs02127554
Type: Neutral
Formula: C13H12FN3S
SMILES:   S=C(Nc1cc(F)ccc1)NNc1ccccc1
InChI:   InChI=1/C13H12FN3S/c14-10-5-4-8-12(9-10)15-13(18)17-16-11-6-2-1-3-7-11/h1-9,16H,(H2,15,17,18)

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Potential Energy
Epot(MMFF94)=99.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.324 g/mol  logS: -4.27939  SlogP: 3.1392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017547  Sterimol/B1: 2.72037  Sterimol/B2: 2.92434  Sterimol/B3: 3.64897
  Sterimol/B4: 4.91134  Sterimol/L: 16.1766 
 
 Surface and Volume Properties
  Accessible surface: 483.016  Positive charged surface: 229.379  Negative charged surface: 253.637  Volume: 239.875
  Hydrophobic surface: 381.944  Hydrophilic surface: 101.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.