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ENAMINE-ZINC04828243

 MMsINC code: MMs01554029
Type: Neutral
Formula: C15H12FN3O3S
SMILES:   S(CC(=O)Nc1cc(F)ccc1C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H12FN3O3S/c1-9-4-5-10(16)7-11(9)17-13(20)8-23-15-19-18-14(22-15)12-3-2-6-21-12/h2-7H,8H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=63.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.343 g/mol  logS: -6.99438  SlogP: 3.50792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658237  Sterimol/B1: 1.97798  Sterimol/B2: 2.36241  Sterimol/B3: 2.82282
  Sterimol/B4: 6.99747  Sterimol/L: 19.7015 
 
 Surface and Volume Properties
  Accessible surface: 568.574  Positive charged surface: 272.136  Negative charged surface: 296.438  Volume: 284.375
  Hydrophobic surface: 411.918  Hydrophilic surface: 156.656
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.