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IFLAB-ZINC02457091

 MMsINC code: MMs01990223
Type: Neutral
Formula: C8H18N4O4S
SMILES:   S(O)(=O)(=O)CC(O)CN1CCN(CC1)C(N)=N
InChI:   InChI=1/C8H18N4O4S/c9-8(10)12-3-1-11(2-4-12)5-7(13)6-17(14,15)16/h7,13H,1-6H2,(H3,9,10)(H,14,15,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=18.7574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.322 g/mol  logS: 0.33017  SlogP: -2.81953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060197  Sterimol/B1: 2.48589  Sterimol/B2: 2.83737  Sterimol/B3: 3.58185
  Sterimol/B4: 5.521  Sterimol/L: 15.061 
 
 Surface and Volume Properties
  Accessible surface: 467.178  Positive charged surface: 321.629  Negative charged surface: 145.548  Volume: 224.25
  Hydrophobic surface: 183.344  Hydrophilic surface: 283.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.