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PUBCHEM-ZINC06494471

 MMsINC code: MMs03767289
Type: Neutral
Formula: C11H17N3O3S
SMILES:   s1cc(nc1C(NC(OC(C)(C)C)=O)C)C(=O)N
InChI:   InChI=1/C11H17N3O3S/c1-6(13-10(16)17-11(2,3)4)9-14-7(5-18-9)8(12)15/h5-6H,1-4H3,(H2,12,15)(H,13,16)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=22.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.341 g/mol  logS: -2.02316  SlogP: 1.9232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979663  Sterimol/B1: 2.04566  Sterimol/B2: 2.52126  Sterimol/B3: 4.79483
  Sterimol/B4: 6.28883  Sterimol/L: 15.377 
 
 Surface and Volume Properties
  Accessible surface: 509.199  Positive charged surface: 314.491  Negative charged surface: 194.708  Volume: 248.375
  Hydrophobic surface: 281.508  Hydrophilic surface: 227.691
 
 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.