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FDA-ZINC01596709

 MMsINC code: MMs01725642
Type: Neutral
Formula: C5H9NO4S
SMILES:   S(CC(N)C(O)=O)CC(O)=O
InChI:   InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.196 g/mol  logS: -0.26546  SlogP: -0.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581332  Sterimol/B1: 2.67108  Sterimol/B2: 2.98446  Sterimol/B3: 3.13181
  Sterimol/B4: 4.07294  Sterimol/L: 12.3687 
 
 Surface and Volume Properties
  Accessible surface: 362.882  Positive charged surface: 227.081  Negative charged surface: 135.801  Volume: 149.375
  Hydrophobic surface: 88.9171  Hydrophilic surface: 273.9649
 
 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


MMs01725643
FDA-ZINC01596709