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ENAMINE-ZINC04602370

 MMsINC code: MMs01550620
Type: Neutral
Formula: C18H16FN3O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)CC)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C18H16FN3O2S/c1-2-12-3-9-15(10-4-12)20-16(23)11-25-18-22-21-17(24-18)13-5-7-14(19)8-6-13/h3-10H,2,11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=73.7389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.409 g/mol  logS: -8.2556  SlogP: 4.16887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103733  Sterimol/B1: 2.29985  Sterimol/B2: 3.52816  Sterimol/B3: 3.73709
  Sterimol/B4: 4.28481  Sterimol/L: 22.8989 
 
 Surface and Volume Properties
  Accessible surface: 630.763  Positive charged surface: 338.089  Negative charged surface: 292.674  Volume: 323.625
  Hydrophobic surface: 460.287  Hydrophilic surface: 170.476
 
 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.