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BACHEM-ZINC02560817

 MMsINC code: MMs00483930
Type: Ionized
Formula: C6H16N4O2S2+2
SMILES:   S(SCC([NH3+])C(=O)N)CC([NH3+])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)/p+2/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=31.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.352 g/mol  logS: -1.57728  SlogP: -3.4406  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.080963  Sterimol/B1: 2.81057  Sterimol/B2: 2.91512  Sterimol/B3: 3.44491
  Sterimol/B4: 4.12065  Sterimol/L: 13.7936 
 
 Surface and Volume Properties
  Accessible surface: 444.038  Positive charged surface: 310  Negative charged surface: 134.038  Volume: 207.875
  Hydrophobic surface: 86.4232  Hydrophilic surface: 357.6148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00483929
BACHEM-ZINC02560817