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ENAMINE-ZINC04218851

 MMsINC code: MMs01535904
Type: Tautomer
Formula: C11H15N3O3S
SMILES:   S(CC(=O)N)c1nc(C)c(CCC(O)=O)c(n1)C
InChI:   InChI=1/C11H15N3O3S/c1-6-8(3-4-10(16)17)7(2)14-11(13-6)18-5-9(12)15/h3-5H2,1-2H3,(H2,12,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=22.3686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.325 g/mol  logS: -2.72901  SlogP: 0.68801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454756  Sterimol/B1: 2.08762  Sterimol/B2: 2.55253  Sterimol/B3: 3.92986
  Sterimol/B4: 7.19362  Sterimol/L: 16.0912 
 
 Surface and Volume Properties
  Accessible surface: 490.6  Positive charged surface: 297.936  Negative charged surface: 192.664  Volume: 240.875
  Hydrophobic surface: 223.09  Hydrophilic surface: 267.51
 
 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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Parent related molecule:


MMs01535903
ENAMINE-ZINC04218851