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PUBCHEM-ZINC06793149

 MMsINC code: MMs03861420
Type: Ionized
Formula: C11H26NO2S2+
SMILES:   S(=S)(OC)(=O)CCCCCCCCCC[NH3+]
InChI:   InChI=1/C11H25NO2S2/c1-14-16(13,15)11-9-7-5-3-2-4-6-8-10-12/h2-12H2,1H3/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.466 g/mol  logS: -3.74448  SlogP: 1.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209044  Sterimol/B1: 2.33218  Sterimol/B2: 2.7178  Sterimol/B3: 4.16961
  Sterimol/B4: 5.00056  Sterimol/L: 20.6093 
 
 Surface and Volume Properties
  Accessible surface: 578.314  Positive charged surface: 445.08  Negative charged surface: 133.235  Volume: 276.625
  Hydrophobic surface: 397.798  Hydrophilic surface: 180.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03861419
PUBCHEM-ZINC06793149