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PUBCHEM-ZINC06491855

 MMsINC code: MMs03765490
Type: Neutral
Formula: C3H8O4S
SMILES:   S(O)(=O)(=O)C(CO)C
InChI:   InChI=1/C3H8O4S/c1-3(2-4)8(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.20024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.159 g/mol  logS: 0.26424  SlogP: -1.3107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172992  Sterimol/B1: 2.05087  Sterimol/B2: 3.08254  Sterimol/B3: 3.3007
  Sterimol/B4: 5.2268  Sterimol/L: 9.35045 
 
 Surface and Volume Properties
  Accessible surface: 284.726  Positive charged surface: 170.528  Negative charged surface: 114.198  Volume: 107.75
  Hydrophobic surface: 104.194  Hydrophilic surface: 180.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03765491
PUBCHEM-ZINC06491855