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CHEMBLOCK-ZINC01868590

 MMsINC code: MMs00528968
Type: Neutral
Formula: C9H20O4S2
SMILES:   S(C(SCC)C(O)C(O)C(O)CO)CC
InChI:   InChI=1/C9H20O4S2/c1-3-14-9(15-4-2)8(13)7(12)6(11)5-10/h6-13H,3-5H2,1-2H3/t6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=72.7526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.387 g/mol  logS: -1.29929  SlogP: -0.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11173  Sterimol/B1: 2.25422  Sterimol/B2: 2.60461  Sterimol/B3: 3.64496
  Sterimol/B4: 8.44339  Sterimol/L: 13.093 
 
 Surface and Volume Properties
  Accessible surface: 476.912  Positive charged surface: 332.329  Negative charged surface: 144.583  Volume: 238.5
  Hydrophobic surface: 254.938  Hydrophilic surface: 221.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.