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PUBCHEM-ZINC03588524

 MMsINC code: MMs03017677
Type: Neutral
Formula: C6H11NO4S
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)/t3-,4+,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.223 g/mol  logS: 0.03031  SlogP: -1.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10213  Sterimol/B1: 2.39639  Sterimol/B2: 2.48824  Sterimol/B3: 3.95949
  Sterimol/B4: 4.78591  Sterimol/L: 12.6215 
 
 Surface and Volume Properties
  Accessible surface: 363.672  Positive charged surface: 243.622  Negative charged surface: 120.05  Volume: 159.75
  Hydrophobic surface: 131.197  Hydrophilic surface: 232.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03017678
PUBCHEM-ZINC03588524