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PUBCHEM-ZINC03602359

 MMsINC code: MMs03019226
Type: Neutral
Formula: C14H29NO3S2
SMILES:   S(S(O)(=O)=O)CCN(CC(CC)C1CCCCC1)CC
InChI:   InChI=1/C14H29NO3S2/c1-3-13(14-8-6-5-7-9-14)12-15(4-2)10-11-19-20(16,17)18/h13-14H,3-12H2,1-2H3,(H,16,17,18)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=56.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.522 g/mol  logS: -4.66002  SlogP: 2.8851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809778  Sterimol/B1: 2.34222  Sterimol/B2: 2.56556  Sterimol/B3: 4.42447
  Sterimol/B4: 7.29792  Sterimol/L: 15.6721 
 
 Surface and Volume Properties
  Accessible surface: 545.9  Positive charged surface: 354.78  Negative charged surface: 191.12  Volume: 309.125
  Hydrophobic surface: 360.899  Hydrophilic surface: 185.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.