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ASINEX-ZINC00417847

 MMsINC code: MMs00132154
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S(CC(=O)NC1CCCC1)c1oc(nn1)-c1ccccc1C
InChI:   InChI=1/C16H19N3O2S/c1-11-6-2-5-9-13(11)15-18-19-16(21-15)22-10-14(20)17-12-7-3-4-8-12/h2,5-6,9,12H,3-4,7-8,10H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=63.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -6.57746  SlogP: 3.19592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183643  Sterimol/B1: 2.24026  Sterimol/B2: 3.1725  Sterimol/B3: 3.63052
  Sterimol/B4: 6.2859  Sterimol/L: 19.8544 
 
 Surface and Volume Properties
  Accessible surface: 585.513  Positive charged surface: 360.68  Negative charged surface: 224.833  Volume: 299.75
  Hydrophobic surface: 451.632  Hydrophilic surface: 133.881
 
 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.