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NCID-ZINC01860833

 MMsINC code: MMs02373640
Type: Neutral
Formula: C9H18O5S2
SMILES:   S1CCCSC1C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C9H18O5S2/c10-4-5(11)6(12)7(13)8(14)9-15-2-1-3-16-9/h5-14H,1-4H2/t5-,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=79.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.37 g/mol  logS: -0.79294  SlogP: -1.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698894  Sterimol/B1: 3.13266  Sterimol/B2: 3.35791  Sterimol/B3: 3.69698
  Sterimol/B4: 4.5617  Sterimol/L: 15.0359 
 
 Surface and Volume Properties
  Accessible surface: 455.643  Positive charged surface: 309.636  Negative charged surface: 146.007  Volume: 233.125
  Hydrophobic surface: 217.334  Hydrophilic surface: 238.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.