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BACHEM-ZINC02560817

 MMsINC code: MMs00483929
Type: Neutral
Formula: C6H14N4O2S2
SMILES:   S(SCC(N)C(=O)N)CC(N)C(=O)N
InChI:   InChI=1/C6H14N4O2S2/c7-3(5(9)11)1-13-14-2-4(8)6(10)12/h3-4H,1-2,7-8H2,(H2,9,11)(H2,10,12)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=53.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.336 g/mol  logS: -1.62606  SlogP: -2.007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0795333  Sterimol/B1: 2.98258  Sterimol/B2: 3.00844  Sterimol/B3: 3.48976
  Sterimol/B4: 4.25945  Sterimol/L: 13.76 
 
 Surface and Volume Properties
  Accessible surface: 423.833  Positive charged surface: 264.663  Negative charged surface: 159.17  Volume: 201.875
  Hydrophobic surface: 86.5367  Hydrophilic surface: 337.2963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00483930
BACHEM-ZINC02560817