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PUBCHEM-ZINC03588524

 MMsINC code: MMs03017678
Type: Ionized
Formula: C6H10NO4S-
SMILES:   S1CC(NC1C(O)CO)C(=O)[O-]
InChI:   InChI=1/C6H11NO4S/c8-1-4(9)5-7-3(2-12-5)6(10)11/h3-5,7-9H,1-2H2,(H,10,11)/p-1/t3-,4+,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.215 g/mol  logS: -0.23014  SlogP: -2.8794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166022  Sterimol/B1: 2.2374  Sterimol/B2: 3.08272  Sterimol/B3: 3.3234
  Sterimol/B4: 5.414  Sterimol/L: 11.3126 
 
 Surface and Volume Properties
  Accessible surface: 347.006  Positive charged surface: 204.713  Negative charged surface: 142.292  Volume: 156.75
  Hydrophobic surface: 139.584  Hydrophilic surface: 207.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03017677
PUBCHEM-ZINC03588524