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ACROSORGANICS-ZINC02149454

 MMsINC code: MMs00012955
Type: Neutral
Formula: C13H19N3O5S
SMILES:   s1cc(nc1N)/C(=N/OC(C(OC(C)(C)C)=O)(C)C)/C(O)=O
InChI:   InChI=1/C13H19N3O5S/c1-12(2,3)20-10(19)13(4,5)21-16-8(9(17)18)7-6-22-11(14)15-7/h6H,1-5H3,(H2,14,15)(H,17,18)/b16-8-

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Potential Energy
Epot(MMFF94)=88.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.377 g/mol  logS: -3.30257  SlogP: 1.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545802  Sterimol/B1: 2.37482  Sterimol/B2: 3.71963  Sterimol/B3: 4.87441
  Sterimol/B4: 5.04503  Sterimol/L: 17.6691 
 
 Surface and Volume Properties
  Accessible surface: 571.401  Positive charged surface: 355.959  Negative charged surface: 215.443  Volume: 293.375
  Hydrophobic surface: 297.124  Hydrophilic surface: 274.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00012956
ACROSORGANICS-ZINC02149454