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PUBCHEM-ZINC04582420

 MMsINC code: MMs03137433
Type: Neutral
Formula: C12H24N2O2S
SMILES:   S(CCCCCCCCCCC(O)=O)C(N)=N
InChI:   InChI=1/C12H24N2O2S/c13-12(14)17-10-8-6-4-2-1-3-5-7-9-11(15)16/h1-10H2,(H3,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=-23.9572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.402 g/mol  logS: -4.17687  SlogP: 3.20857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136755  Sterimol/B1: 2.37496  Sterimol/B2: 2.37581  Sterimol/B3: 2.60913
  Sterimol/B4: 4.02621  Sterimol/L: 21.8175 
 
 Surface and Volume Properties
  Accessible surface: 564.912  Positive charged surface: 416.604  Negative charged surface: 148.308  Volume: 269.75
  Hydrophobic surface: 310.471  Hydrophilic surface: 254.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03137434
PUBCHEM-ZINC04582420