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ASINEX-ZINC04966564

 MMsINC code: MMs00415310
Type: Neutral
Formula: C17H23N3O2S
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)NCCOC)cccc2
InChI:   InChI=1/C17H23N3O2S/c1-22-11-8-18-16(21)12-20-9-6-13(7-10-20)17-19-14-4-2-3-5-15(14)23-17/h2-5,13H,6-12H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=66.4229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -2.57688  SlogP: 2.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338219  Sterimol/B1: 2.71843  Sterimol/B2: 3.71444  Sterimol/B3: 4.00339
  Sterimol/B4: 4.02073  Sterimol/L: 21.0821 
 
 Surface and Volume Properties
  Accessible surface: 617.377  Positive charged surface: 460.659  Negative charged surface: 156.718  Volume: 322.125
  Hydrophobic surface: 545.658  Hydrophilic surface: 71.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00415311
ASINEX-ZINC04966564