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PUBCHEM-ZINC05178759

 MMsINC code: MMs03220998
Type: Neutral
Formula: C5H11N3O2S
SMILES:   S(C(CCN)C(O)=O)C(N)=N
InChI:   InChI=1/C5H11N3O2S/c6-2-1-3(4(9)10)11-5(7)8/h3H,1-2,6H2,(H3,7,8)(H,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.228 g/mol  logS: -1.00667  SlogP: -0.58493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104319  Sterimol/B1: 2.82768  Sterimol/B2: 3.05033  Sterimol/B3: 3.91771
  Sterimol/B4: 4.17731  Sterimol/L: 11.22 
 
 Surface and Volume Properties
  Accessible surface: 359.906  Positive charged surface: 255.684  Negative charged surface: 104.222  Volume: 155.125
  Hydrophobic surface: 77.3586  Hydrophilic surface: 282.5474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.