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ENAMINE-ZINC04602346

 MMsINC code: MMs01550613
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   S(CC(=O)Nc1c(cccc1CC)CC)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C20H20FN3O2S/c1-3-13-6-5-7-14(4-2)18(13)22-17(25)12-27-20-24-23-19(26-20)15-8-10-16(21)11-9-15/h5-11H,3-4,12H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=96.1342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -8.61784  SlogP: 4.73124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336505  Sterimol/B1: 2.45353  Sterimol/B2: 2.65041  Sterimol/B3: 4.0387
  Sterimol/B4: 9.17736  Sterimol/L: 20.73 
 
 Surface and Volume Properties
  Accessible surface: 658.401  Positive charged surface: 352.984  Negative charged surface: 305.417  Volume: 356.5
  Hydrophobic surface: 482.052  Hydrophilic surface: 176.349
 
 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.