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PUBCHEM-ZINC05411049

 MMsINC code: MMs03260359
Type: Neutral
Formula: C7H15N3O2S
SMILES:   SCC(CCCN=C(N)N)C(O)=O
InChI:   InChI=1/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.79309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.282 g/mol  logS: -1.0554  SlogP: -0.3294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0578092  Sterimol/B1: 3.02707  Sterimol/B2: 3.28732  Sterimol/B3: 4.04514
  Sterimol/B4: 4.2014  Sterimol/L: 13.2302 
 
 Surface and Volume Properties
  Accessible surface: 422.374  Positive charged surface: 303.306  Negative charged surface: 119.069  Volume: 190.5
  Hydrophobic surface: 152.772  Hydrophilic surface: 269.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.