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ASINEX-ZINC00415865

 MMsINC code: MMs00131263
Type: Neutral
Formula: C17H20FN3O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C17H20FN3O2S/c1-11-4-2-3-5-14(11)19-15(22)10-24-17-21-20-16(23-17)12-6-8-13(18)9-7-12/h6-9,11,14H,2-5,10H2,1H3,(H,19,22)/t11-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=50.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -7.11551  SlogP: 3.6627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490209  Sterimol/B1: 2.30094  Sterimol/B2: 2.39246  Sterimol/B3: 5.18389
  Sterimol/B4: 6.1264  Sterimol/L: 19.6541 
 
 Surface and Volume Properties
  Accessible surface: 606.775  Positive charged surface: 349.272  Negative charged surface: 257.503  Volume: 320.75
  Hydrophobic surface: 451.405  Hydrophilic surface: 155.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.