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MAYBRIDGE-ZINC04301042

 MMsINC code: MMs02164237
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3341 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: 0.115677  Sterimol/B1: 2.54963  Sterimol/B2: 4.18681  Sterimol/B3: 4.93007
  Sterimol/B4: 5.441  Sterimol/L: 12.2668 
 
 Surface and Volume Properties
  Accessible surface: 441.695  Positive charged surface: 315.651  Negative charged surface: 126.044  Volume: 213.875
  Hydrophobic surface: 206.85  Hydrophilic surface: 234.845
 
 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.