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NCID-ZINC01712893

 MMsINC code: MMs02339595
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-/m1/s1

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Potential Energy
Epot(MMFF94)=26.6427 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: 0.0602601  Sterimol/B1: 3.02074  Sterimol/B2: 3.27321  Sterimol/B3: 3.84258
  Sterimol/B4: 4.34457  Sterimol/L: 16.1532 
 
 Surface and Volume Properties
  Accessible surface: 485.989  Positive charged surface: 300.623  Negative charged surface: 185.366  Volume: 229.75
  Hydrophobic surface: 133.359  Hydrophilic surface: 352.63
 
 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.