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NCID-ZINC05189270

 MMsINC code: MMs02447207
Type: Neutral
Formula: C7H14O4S2
SMILES:   S1CCSC1C(O)C(O)C(O)CO
InChI:   InChI=1/C7H14O4S2/c8-3-4(9)5(10)6(11)7-12-1-2-13-7/h4-11H,1-3H2/t4-,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=66.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.317 g/mol  logS: -0.79371  SlogP: -1.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929291  Sterimol/B1: 2.53664  Sterimol/B2: 2.80446  Sterimol/B3: 4.06126
  Sterimol/B4: 4.3946  Sterimol/L: 13.2235 
 
 Surface and Volume Properties
  Accessible surface: 401.158  Positive charged surface: 267.638  Negative charged surface: 133.52  Volume: 191.375
  Hydrophobic surface: 183.101  Hydrophilic surface: 218.057
 
 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.