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PUBCHEM-ZINC03620750

 MMsINC code: MMs03024176
Type: Neutral
Formula: C14H29NO3S2
SMILES:   S(S(O)(=O)=O)CCNCCCCC1CCC(CC1)CC
InChI:   InChI=1/C14H29NO3S2/c1-2-13-6-8-14(9-7-13)5-3-4-10-15-11-12-19-20(16,17)18/h13-15H,2-12H2,1H3,(H,16,17,18)/t13-,14+

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Potential Energy
Epot(MMFF94)=11.6645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.522 g/mol  logS: -5.54575  SlogP: 2.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586428  Sterimol/B1: 2.34341  Sterimol/B2: 3.1816  Sterimol/B3: 3.85418
  Sterimol/B4: 7.26136  Sterimol/L: 17.4944 
 
 Surface and Volume Properties
  Accessible surface: 596.962  Positive charged surface: 409.19  Negative charged surface: 187.772  Volume: 310.125
  Hydrophobic surface: 398.406  Hydrophilic surface: 198.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.