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PUBCHEM-ZINC02045003

 MMsINC code: MMs02864519
Type: Neutral
Formula: C13H28O4S2
SMILES:   S(=O)(=O)(C(S(=O)(=O)CC)C(CCCCCC)C)CC
InChI:   InChI=1/C13H28O4S2/c1-5-8-9-10-11-12(4)13(18(14,15)6-2)19(16,17)7-3/h12-13H,5-11H2,1-4H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=21.0206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.495 g/mol  logS: -3.65488  SlogP: 2.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720458  Sterimol/B1: 3.0079  Sterimol/B2: 4.11639  Sterimol/B3: 4.71348
  Sterimol/B4: 5.74611  Sterimol/L: 16.6986 
 
 Surface and Volume Properties
  Accessible surface: 560.047  Positive charged surface: 377.822  Negative charged surface: 182.225  Volume: 299.75
  Hydrophobic surface: 403.698  Hydrophilic surface: 156.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.