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ASINEX-ZINC04937718

 MMsINC code: MMs00406028
Type: Neutral
Formula: C17H26FN3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCN1CCOCC1)CC)c1ccc(F)cc1
InChI:   InChI=1/C17H26FN3O4S/c1-2-21(26(23,24)16-6-4-15(18)5-7-16)14-17(22)19-8-3-9-20-10-12-25-13-11-20/h4-7H,2-3,8-14H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=64.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.476 g/mol  logS: -2.48434  SlogP: 0.6748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501264  Sterimol/B1: 2.47078  Sterimol/B2: 2.80175  Sterimol/B3: 5.45626
  Sterimol/B4: 7.39541  Sterimol/L: 20.0689 
 
 Surface and Volume Properties
  Accessible surface: 648.66  Positive charged surface: 450.566  Negative charged surface: 198.094  Volume: 353.25
  Hydrophobic surface: 519.398  Hydrophilic surface: 129.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00406029
ASINEX-ZINC04937718