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ENAMINE-ZINC02662367

 MMsINC code: MMs01283060
Type: Neutral
Formula: C17H15FN4O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1N)-c1ccc(F)cc1
InChI:   InChI=1/C17H15FN4O2S/c1-24-14-8-4-11(5-9-14)15(23)10-25-17-21-20-16(22(17)19)12-2-6-13(18)7-3-12/h2-9H,10,19H2,1H3

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Potential Energy
Epot(MMFF94)=99.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -6.71672  SlogP: 2.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00483805  Sterimol/B1: 2.39651  Sterimol/B2: 2.46534  Sterimol/B3: 2.53701
  Sterimol/B4: 6.80272  Sterimol/L: 20.4998 
 
 Surface and Volume Properties
  Accessible surface: 607.455  Positive charged surface: 334.092  Negative charged surface: 273.363  Volume: 315.625
  Hydrophobic surface: 438.78  Hydrophilic surface: 168.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.