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ASINEX-ZINC00229164

 MMsINC code: MMs00094871
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-/m0/s1

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Potential Energy
Epot(MMFF94)=57.7853 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: 0.0468485  Sterimol/B1: 2.93779  Sterimol/B2: 3.01589  Sterimol/B3: 3.93694
  Sterimol/B4: 6.22391  Sterimol/L: 17.7661 
 
 Surface and Volume Properties
  Accessible surface: 582.394  Positive charged surface: 388.441  Negative charged surface: 193.953  Volume: 305.125
  Hydrophobic surface: 346.943  Hydrophilic surface: 235.451
 
 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.