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PUBCHEM-ZINC04095954

 MMsINC code: MMs03089640
Type: Neutral
Formula: C3H6O6S
SMILES:   S(OC(C(O)=O)C)(O)(=O)=O
InChI:   InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.141 g/mol  logS: -0.1887  SlogP: -1.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15039  Sterimol/B1: 2.15361  Sterimol/B2: 2.55202  Sterimol/B3: 3.20261
  Sterimol/B4: 4.80432  Sterimol/L: 9.38527 
 
 Surface and Volume Properties
  Accessible surface: 302.586  Positive charged surface: 141.051  Negative charged surface: 161.535  Volume: 114.375
  Hydrophobic surface: 57.542  Hydrophilic surface: 245.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03089641
PUBCHEM-ZINC04095954