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PUBCHEM-ZINC03145391

 MMsINC code: MMs03001087
Type: Neutral
Formula: C16H26O4S2
SMILES:   S(=O)(=O)(C(S(=O)(=O)CCCC)CC(C)(C)C)c1ccccc1
InChI:   InChI=1/C16H26O4S2/c1-5-6-12-21(17,18)15(13-16(2,3)4)22(19,20)14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=45.2622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.512 g/mol  logS: -4.63631  SlogP: 3.4375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125595  Sterimol/B1: 3.50921  Sterimol/B2: 3.68566  Sterimol/B3: 4.69303
  Sterimol/B4: 7.95637  Sterimol/L: 14.4207 
 
 Surface and Volume Properties
  Accessible surface: 555.534  Positive charged surface: 323.225  Negative charged surface: 232.31  Volume: 325.625
  Hydrophobic surface: 402.275  Hydrophilic surface: 153.259
 
 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.