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ENAMINE-ZINC02620301

 MMsINC code: MMs01254883
Type: Neutral
Formula: C17H16FN3OS2
SMILES:   s1c(nnc1SCc1cc(F)c(OC)cc1)NCc1ccccc1
InChI:   InChI=1/C17H16FN3OS2/c1-22-15-8-7-13(9-14(15)18)11-23-17-21-20-16(24-17)19-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=57.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.465 g/mol  logS: -6.62385  SlogP: 5.123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01222  Sterimol/B1: 2.9767  Sterimol/B2: 3.1702  Sterimol/B3: 3.58052
  Sterimol/B4: 5.07975  Sterimol/L: 22.7038 
 
 Surface and Volume Properties
  Accessible surface: 632.311  Positive charged surface: 350.717  Negative charged surface: 281.594  Volume: 324.625
  Hydrophobic surface: 513.114  Hydrophilic surface: 119.197
 
 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.