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NCID-ZINC01572178

 MMsINC code: MMs02232018
Type: Neutral
Formula: C8H14O8S2
SMILES:   S(=O)(=O)(CCCCS(=O)(=O)CC(O)=O)CC(O)=O
InChI:   InChI=1/C8H14O8S2/c9-7(10)5-17(13,14)3-1-2-4-18(15,16)6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=-15.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.324 g/mol  logS: -0.2081  SlogP: -1.2346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259893  Sterimol/B1: 2.73219  Sterimol/B2: 3.03574  Sterimol/B3: 3.0364
  Sterimol/B4: 3.6347  Sterimol/L: 18.5883 
 
 Surface and Volume Properties
  Accessible surface: 496.248  Positive charged surface: 275.821  Negative charged surface: 220.426  Volume: 231.125
  Hydrophobic surface: 189.415  Hydrophilic surface: 306.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02232019
NCID-ZINC01572178