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ASINEX-ZINC00382800

 MMsINC code: MMs00127844
Type: Neutral
Formula: C16H20N4O2S
SMILES:   S(CC(=O)N(CC)CC)c1nc(N)c(-c2ccccc2)c(O)n1
InChI:   InChI=1/C16H20N4O2S/c1-3-20(4-2)12(21)10-23-16-18-14(17)13(15(22)19-16)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H3,17,18,19,22)

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Potential Energy
Epot(MMFF94)=38.8656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.428 g/mol  logS: -5.03971  SlogP: 2.3919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397234  Sterimol/B1: 2.30618  Sterimol/B2: 2.45262  Sterimol/B3: 4.18966
  Sterimol/B4: 7.03533  Sterimol/L: 18.3639 
 
 Surface and Volume Properties
  Accessible surface: 596.228  Positive charged surface: 376.593  Negative charged surface: 218.355  Volume: 315.625
  Hydrophobic surface: 345.434  Hydrophilic surface: 250.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.