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NCID-ZINC01571109

 MMsINC code: MMs02231307
Type: Neutral
Formula: C8H16N6O4S2
SMILES:   S(SCC(NC(N)=N)C(O)=O)CC(NC(N)=N)C(O)=O
InChI:   InChI=1/C8H16N6O4S2/c9-7(10)13-3(5(15)16)1-19-20-2-4(6(17)18)14-8(11)12/h3-4H,1-2H2,(H,15,16)(H,17,18)(H4,9,10,13)(H4,11,12,14)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=-39.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.386 g/mol  logS: -2.31898  SlogP: -1.75966  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0765531  Sterimol/B1: 3.04691  Sterimol/B2: 3.17996  Sterimol/B3: 3.57533
  Sterimol/B4: 6.45896  Sterimol/L: 13.5116 
 
 Surface and Volume Properties
  Accessible surface: 538.275  Positive charged surface: 331.002  Negative charged surface: 207.274  Volume: 263.5
  Hydrophobic surface: 62.9  Hydrophilic surface: 475.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.