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ENAMINE-ZINC03178708

 MMsINC code: MMs01296760
Type: Neutral
Formula: C19H21FN2O2S
SMILES:   s1cccc1\C=C\C(=O)NCC(N1CCOCC1)c1ccc(F)cc1
InChI:   InChI=1/C19H21FN2O2S/c20-16-5-3-15(4-6-16)18(22-9-11-24-12-10-22)14-21-19(23)8-7-17-2-1-13-25-17/h1-8,13,18H,9-12,14H2,(H,21,23)/b8-7+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.453 g/mol  logS: -4.09575  SlogP: 3.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549703  Sterimol/B1: 3.27017  Sterimol/B2: 3.92451  Sterimol/B3: 4.88723
  Sterimol/B4: 7.17931  Sterimol/L: 18.0152 
 
 Surface and Volume Properties
  Accessible surface: 619.677  Positive charged surface: 362.415  Negative charged surface: 257.262  Volume: 338.625
  Hydrophobic surface: 567.929  Hydrophilic surface: 51.748
 
 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


MMs01296761
ENAMINE-ZINC03178708