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ENAMINE-ZINC03261469

 MMsINC code: MMs01337005
Type: Neutral
Formula: C16H19N3O3S
SMILES:   s1cc(nc1Nc1ccc(N2CCOCC2)cc1)CC(OC)=O
InChI:   InChI=1/C16H19N3O3S/c1-21-15(20)10-13-11-23-16(18-13)17-12-2-4-14(5-3-12)19-6-8-22-9-7-19/h2-5,11H,6-10H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=147.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -3.29158  SlogP: 2.43877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0474995  Sterimol/B1: 2.30235  Sterimol/B2: 3.55549  Sterimol/B3: 4.9133
  Sterimol/B4: 5.09541  Sterimol/L: 18.9274 
 
 Surface and Volume Properties
  Accessible surface: 590.843  Positive charged surface: 430.074  Negative charged surface: 160.769  Volume: 308.25
  Hydrophobic surface: 480.961  Hydrophilic surface: 109.882
 
 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.