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ASINEX-ZINC00415813

 MMsINC code: MMs00131227
Type: Neutral
Formula: C15H16FN3O2S
SMILES:   S(CC(=O)NC1CCCC1)c1oc(nn1)-c1cc(F)ccc1
InChI:   InChI=1/C15H16FN3O2S/c16-11-5-3-4-10(8-11)14-18-19-15(21-14)22-9-13(20)17-12-6-1-2-7-12/h3-5,8,12H,1-2,6-7,9H2,(H,17,20)

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Potential Energy
Epot(MMFF94)=45.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -6.39852  SlogP: 3.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179925  Sterimol/B1: 2.47005  Sterimol/B2: 3.05831  Sterimol/B3: 3.69981
  Sterimol/B4: 5.0426  Sterimol/L: 19.9121 
 
 Surface and Volume Properties
  Accessible surface: 572.754  Positive charged surface: 328.07  Negative charged surface: 244.684  Volume: 286.375
  Hydrophobic surface: 428.014  Hydrophilic surface: 144.74
 
 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.