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PUBCHEM-ZINC03623247

 MMsINC code: MMs03024965
Type: Neutral
Formula: C14H29NO3S2
SMILES:   S(S(O)(=O)=O)CCNCC(CCC1CCCCC1)CC
InChI:   InChI=1/C14H29NO3S2/c1-2-13(8-9-14-6-4-3-5-7-14)12-15-10-11-19-20(16,17)18/h13-15H,2-12H2,1H3,(H,16,17,18)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=17.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.522 g/mol  logS: -5.2323  SlogP: 2.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613598  Sterimol/B1: 2.5272  Sterimol/B2: 3.78629  Sterimol/B3: 3.91033
  Sterimol/B4: 7.2771  Sterimol/L: 18.1335 
 
 Surface and Volume Properties
  Accessible surface: 585.513  Positive charged surface: 402.189  Negative charged surface: 183.325  Volume: 312.5
  Hydrophobic surface: 399.894  Hydrophilic surface: 185.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.