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PUBCHEM-ZINC05422498

 MMsINC code: MMs03264807
Type: Neutral
Formula: C13H19N3O5S
SMILES:   s1cc(nc1N)C(=O)NC(CCC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C13H19N3O5S/c1-3-20-10(17)6-5-8(12(19)21-4-2)15-11(18)9-7-22-13(14)16-9/h7-8H,3-6H2,1-2H3,(H2,14,16)(H,15,18)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=29.4279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.377 g/mol  logS: -2.43063  SlogP: 0.7301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.092716  Sterimol/B1: 3.47465  Sterimol/B2: 3.92681  Sterimol/B3: 7.45024
  Sterimol/B4: 7.5191  Sterimol/L: 14.2784 
 
 Surface and Volume Properties
  Accessible surface: 618.169  Positive charged surface: 399.719  Negative charged surface: 218.45  Volume: 294.125
  Hydrophobic surface: 374.63  Hydrophilic surface: 243.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.