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MAYBRIDGE-ZINC00135386

 MMsINC code: MMs02138160
Type: Neutral
Formula: C6H10O3S
SMILES:   S(C(=O)C)CC(C(O)=O)C
InChI:   InChI=1/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.17861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: -1.05662  SlogP: 0.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571935  Sterimol/B1: 2.15051  Sterimol/B2: 2.5614  Sterimol/B3: 3.28501
  Sterimol/B4: 5.06073  Sterimol/L: 11.8796 
 
 Surface and Volume Properties
  Accessible surface: 351.211  Positive charged surface: 206.153  Negative charged surface: 145.058  Volume: 147
  Hydrophobic surface: 174.063  Hydrophilic surface: 177.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02138161
MAYBRIDGE-ZINC00135386