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PUBCHEM-ZINC05828605

 MMsINC code: MMs03404035
Type: Neutral
Formula: C8H14N2O2S4
SMILES:   SC(S)=NC(CCCCN=C(S)S)C(O)=O
InChI:   InChI=1/C8H14N2O2S4/c11-6(12)5(10-8(15)16)3-1-2-4-9-7(13)14/h5H,1-4H2,(H,11,12)(H2,9,13,14)(H2,10,15,16)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=39.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.476 g/mol  logS: -5.22161  SlogP: 2.0411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783251  Sterimol/B1: 3.12901  Sterimol/B2: 3.97389  Sterimol/B3: 4.30292
  Sterimol/B4: 5.82819  Sterimol/L: 14.3818 
 
 Surface and Volume Properties
  Accessible surface: 519.08  Positive charged surface: 235.839  Negative charged surface: 283.241  Volume: 250.75
  Hydrophobic surface: 186.519  Hydrophilic surface: 332.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03404036
PUBCHEM-ZINC05828605