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NCID-ZINC01685000

 MMsINC code: MMs02318267
Type: Neutral
Formula: C6H8O4S2
SMILES:   S1SC(CCC1C(O)=O)C(O)=O
InChI:   InChI=1/C6H8O4S2/c7-5(8)3-1-2-4(6(9)10)12-11-3/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=16.6045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.258 g/mol  logS: -2.23028  SlogP: 1.068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0905136  Sterimol/B1: 2.45083  Sterimol/B2: 2.67552  Sterimol/B3: 3.32286
  Sterimol/B4: 4.90131  Sterimol/L: 12.4245 
 
 Surface and Volume Properties
  Accessible surface: 356.493  Positive charged surface: 169.293  Negative charged surface: 187.2  Volume: 160.5
  Hydrophobic surface: 91.3341  Hydrophilic surface: 265.1589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02318268
NCID-ZINC01685000