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ASINEX-ZINC00779315

 MMsINC code: MMs00159209
Type: Neutral
Formula: C18H20N4O3S
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C18H20N4O3S/c1-3-22-17(15-6-5-11-25-15)20-21-18(22)26-12-16(23)19-13-7-9-14(10-8-13)24-4-2/h5-11H,3-4,12H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=67.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -6.45487  SlogP: 3.9539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010917  Sterimol/B1: 2.40348  Sterimol/B2: 2.48552  Sterimol/B3: 3.28817
  Sterimol/B4: 6.84462  Sterimol/L: 23.0268 
 
 Surface and Volume Properties
  Accessible surface: 662.208  Positive charged surface: 403.583  Negative charged surface: 258.625  Volume: 344.25
  Hydrophobic surface: 500.383  Hydrophilic surface: 161.825
 
 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: no related molecules available.