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ASINEX-ZINC01361149

 MMsINC code: MMs00246388
Type: Neutral
Formula: C17H18N4O2S
SMILES:   S(CC(=O)N)c1nnc(n1CCc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C17H18N4O2S/c1-12-14(8-10-23-12)16-19-20-17(24-11-15(18)22)21(16)9-7-13-5-3-2-4-6-13/h2-6,8,10H,7,9,11H2,1H3,(H2,18,22)

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Potential Energy
Epot(MMFF94)=53.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -6.20616  SlogP: 2.93299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754661  Sterimol/B1: 2.38595  Sterimol/B2: 2.51816  Sterimol/B3: 5.26978
  Sterimol/B4: 10.9987  Sterimol/L: 15.5439 
 
 Surface and Volume Properties
  Accessible surface: 597.417  Positive charged surface: 325.558  Negative charged surface: 271.859  Volume: 319.125
  Hydrophobic surface: 413.239  Hydrophilic surface: 184.178
 
 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.