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PUBCHEM-ZINC02576440

 MMsINC code: MMs02903637
Type: Neutral
Formula: C13H30NO2S2+
SMILES:   S(SCCC[N+](C(C)C)(C(C)C)C(C)C)(=O)(=O)C
InChI:   InChI=1/C13H30NO2S2/c1-11(2)14(12(3)4,13(5)6)9-8-10-17-18(7,15)16/h11-13H,8-10H2,1-7H3/q+1

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Potential Energy
Epot(MMFF94)=241.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.52 g/mol  logS: -2.73805  SlogP: 3.1113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310699  Sterimol/B1: 2.42309  Sterimol/B2: 3.14358  Sterimol/B3: 5.82276
  Sterimol/B4: 5.83291  Sterimol/L: 12.6551 
 
 Surface and Volume Properties
  Accessible surface: 485.157  Positive charged surface: 287.193  Negative charged surface: 197.964  Volume: 287.5
  Hydrophobic surface: 301.315  Hydrophilic surface: 183.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.