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FDA-ZINC01596709

 MMsINC code: MMs01725643
Type: Ionized
Formula: C5H8NO4S-
SMILES:   S(CC([NH3+])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)/p-1/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.188 g/mol  logS: -0.76197  SlogP: -4.1701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902771  Sterimol/B1: 2.95139  Sterimol/B2: 2.97865  Sterimol/B3: 3.18308
  Sterimol/B4: 4.00166  Sterimol/L: 11.3805 
 
 Surface and Volume Properties
  Accessible surface: 347.133  Positive charged surface: 174.809  Negative charged surface: 172.325  Volume: 144.375
  Hydrophobic surface: 88.2427  Hydrophilic surface: 258.8903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs01725642
FDA-ZINC01596709