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ANALYTICONDISCOVERY-ZINC04270791

 MMsINC code: MMs00035130
Type: Neutral
Formula: C13H23N3O4S
SMILES:   S(CC(=O)N1CCN(CC1C(OC)=O)C(=O)NC(C)C)C
InChI:   InChI=1/C13H23N3O4S/c1-9(2)14-13(19)15-5-6-16(11(17)8-21-4)10(7-15)12(18)20-3/h9-10H,5-8H2,1-4H3,(H,14,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=84.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.41 g/mol  logS: -1.76823  SlogP: 0.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569591  Sterimol/B1: 2.0368  Sterimol/B2: 3.69392  Sterimol/B3: 4.78725
  Sterimol/B4: 7.44542  Sterimol/L: 17.1415 
 
 Surface and Volume Properties
  Accessible surface: 578.515  Positive charged surface: 423.318  Negative charged surface: 155.196  Volume: 296.625
  Hydrophobic surface: 424.094  Hydrophilic surface: 154.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.