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ENAMINE-ZINC04602029

 MMsINC code: MMs01550496
Type: Neutral
Formula: C19H18FN3O2S
SMILES:   S(C(C(=O)Nc1ccc(cc1)CC)C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C19H18FN3O2S/c1-3-13-4-10-16(11-5-13)21-17(24)12(2)26-19-23-22-18(25-19)14-6-8-15(20)9-7-14/h4-12H,3H2,1-2H3,(H,21,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=80.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -8.58281  SlogP: 4.55737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231851  Sterimol/B1: 3.29804  Sterimol/B2: 3.396  Sterimol/B3: 4.00036
  Sterimol/B4: 4.02352  Sterimol/L: 23.018 
 
 Surface and Volume Properties
  Accessible surface: 643.485  Positive charged surface: 343.143  Negative charged surface: 300.341  Volume: 340.625
  Hydrophobic surface: 470.129  Hydrophilic surface: 173.356
 
 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.