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NCID-ZINC05925131

 MMsINC code: MMs02512009
Type: Neutral
Formula: C12H22O5S2
SMILES:   S1CCCSC1C1OC(OC(C(O)CO)C1O)(C)C
InChI:   InChI=1/C12H22O5S2/c1-12(2)16-9(7(14)6-13)8(15)10(17-12)11-18-4-3-5-19-11/h7-11,13-15H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=79.0317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.435 g/mol  logS: -2.34252  SlogP: 0.4168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128885  Sterimol/B1: 2.29908  Sterimol/B2: 2.46294  Sterimol/B3: 4.69467
  Sterimol/B4: 6.6658  Sterimol/L: 14.8364 
 
 Surface and Volume Properties
  Accessible surface: 513.458  Positive charged surface: 359.679  Negative charged surface: 153.779  Volume: 276.25
  Hydrophobic surface: 294.986  Hydrophilic surface: 218.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.