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NCID-ZINC01712891

 MMsINC code: MMs02339594
Type: Neutral
Formula: C8H16N2O4S2
SMILES:   S(SCCC(N)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6+

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Potential Energy
Epot(MMFF94)=31.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.358 g/mol  logS: -1.46416  SlogP: -0.0282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0583069  Sterimol/B1: 3.23938  Sterimol/B2: 3.63865  Sterimol/B3: 3.77968
  Sterimol/B4: 4.05975  Sterimol/L: 15.8463 
 
 Surface and Volume Properties
  Accessible surface: 482.094  Positive charged surface: 291.313  Negative charged surface: 190.781  Volume: 231.25
  Hydrophobic surface: 129.985  Hydrophilic surface: 352.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.