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ENAMINE-ZINC04548500

 MMsINC code: MMs01546772
Type: Neutral
Formula: C17H20FN3O2S
SMILES:   S(C(C(=O)NC1CCCCC1)C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C17H20FN3O2S/c1-11(15(22)19-14-5-3-2-4-6-14)24-17-21-20-16(23-17)12-7-9-13(18)10-8-12/h7-11,14H,2-6H2,1H3,(H,19,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=49.3728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -7.24095  SlogP: 3.8052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253145  Sterimol/B1: 2.25529  Sterimol/B2: 2.55494  Sterimol/B3: 4.35017
  Sterimol/B4: 5.65278  Sterimol/L: 20.8592 
 
 Surface and Volume Properties
  Accessible surface: 607.249  Positive charged surface: 358.935  Negative charged surface: 248.313  Volume: 319.125
  Hydrophobic surface: 459.945  Hydrophilic surface: 147.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.