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ASINEX-ZINC00229162

 MMsINC code: MMs00094869
Type: Neutral
Formula: C15H21N3O4S
SMILES:   s1c(C(=O)N2CC(CCC2)C(=O)N)c(C)c(C(OCC)=O)c1N
InChI:   InChI=1/C15H21N3O4S/c1-3-22-15(21)10-8(2)11(23-13(10)17)14(20)18-6-4-5-9(7-18)12(16)19/h9H,3-7,17H2,1-2H3,(H2,16,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=60.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.416 g/mol  logS: -2.72066  SlogP: 1.15292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1158  Sterimol/B1: 2.12607  Sterimol/B2: 2.60193  Sterimol/B3: 6.01662
  Sterimol/B4: 6.44867  Sterimol/L: 16.3619 
 
 Surface and Volume Properties
  Accessible surface: 582.232  Positive charged surface: 383.546  Negative charged surface: 198.686  Volume: 306.625
  Hydrophobic surface: 344.87  Hydrophilic surface: 237.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.