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PUBCHEM-ZINC05963263

 MMsINC code: MMs03463630
Type: Neutral
Formula: C13H21N3O3S
SMILES:   s1cc(nc1C(NC(OC(C)(C)C)=O)C(C)C)C(=O)N
InChI:   InChI=1/C13H21N3O3S/c1-7(2)9(16-12(18)19-13(3,4)5)11-15-8(6-20-11)10(14)17/h6-7,9H,1-5H3,(H2,14,17)(H,16,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.395 g/mol  logS: -2.4267  SlogP: 2.5593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122624  Sterimol/B1: 2.56393  Sterimol/B2: 3.32811  Sterimol/B3: 4.5683
  Sterimol/B4: 6.97217  Sterimol/L: 15.3743 
 
 Surface and Volume Properties
  Accessible surface: 532.578  Positive charged surface: 341.482  Negative charged surface: 191.096  Volume: 280.5
  Hydrophobic surface: 303.789  Hydrophilic surface: 228.789
 
 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.