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PUBCHEM-ZINC06183221

 MMsINC code: MMs03585333
Type: Neutral
Formula: C8H18N2O4S2
SMILES:   S(=O)(=O)(N1CC(N(S(=O)(=O)C)CC1C)C)C
InChI:   InChI=1/C8H18N2O4S2/c1-7-5-10(16(4,13)14)8(2)6-9(7)15(3,11)12/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=57.2416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.374 g/mol  logS: -0.16188  SlogP: -0.6998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285075  Sterimol/B1: 2.35544  Sterimol/B2: 2.47661  Sterimol/B3: 4.9471
  Sterimol/B4: 6.40278  Sterimol/L: 11.7874 
 
 Surface and Volume Properties
  Accessible surface: 425.719  Positive charged surface: 241.183  Negative charged surface: 184.536  Volume: 225.75
  Hydrophobic surface: 277.269  Hydrophilic surface: 148.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.