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PUBCHEM-ZINC06412234

 MMsINC code: MMs03715435
Type: Neutral
Formula: C4H8O5S
SMILES:   S(O)(=O)(=O)C(CC)C(O)=O
InChI:   InChI=1/C4H8O5S/c1-2-3(4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-19.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.169 g/mol  logS: -0.13591  SlogP: -0.8283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170486  Sterimol/B1: 2.41565  Sterimol/B2: 2.83432  Sterimol/B3: 3.33741
  Sterimol/B4: 5.14006  Sterimol/L: 8.76092 
 
 Surface and Volume Properties
  Accessible surface: 310.767  Positive charged surface: 162.667  Negative charged surface: 148.1  Volume: 126.5
  Hydrophobic surface: 96.8274  Hydrophilic surface: 213.9396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03715436
PUBCHEM-ZINC06412234