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NCID-ZINC00002115

 MMsINC code: MMs02212799
Type: Neutral
Formula: C8H18O4S2
SMILES:   S(=O)(=O)(C(S(=O)(=O)CC)(CC)C)CC
InChI:   InChI=1/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3

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Potential Energy
Epot(MMFF94)=27.4736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.36 g/mol  logS: -1.37945  SlogP: 0.982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158772  Sterimol/B1: 2.31864  Sterimol/B2: 3.04042  Sterimol/B3: 3.88817
  Sterimol/B4: 6.04067  Sterimol/L: 12.9076 
 
 Surface and Volume Properties
  Accessible surface: 402.845  Positive charged surface: 228.869  Negative charged surface: 173.976  Volume: 210.375
  Hydrophobic surface: 241.135  Hydrophilic surface: 161.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.