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PUBCHEM-ZINC04556560

 MMsINC code: MMs03133543
Type: Neutral
Formula: C9H18O5S
SMILES:   S(C(C)C)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=76.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.304 g/mol  logS: -0.59889  SlogP: -1.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115618  Sterimol/B1: 3.06592  Sterimol/B2: 3.30739  Sterimol/B3: 3.4955
  Sterimol/B4: 6.34218  Sterimol/L: 11.7453 
 
 Surface and Volume Properties
  Accessible surface: 430.565  Positive charged surface: 328.524  Negative charged surface: 102.04  Volume: 215.5
  Hydrophobic surface: 218.947  Hydrophilic surface: 211.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.