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MAYBRIDGE-ZINC04336675

 MMsINC code: MMs02168827
Type: Ionized
Formula: C9H16NO7S-
SMILES:   S1CC(NC1C(O)C(O)C(O)C(O)CO)C(=O)[O-]
InChI:   InChI=1/C9H17NO7S/c11-1-4(12)5(13)6(14)7(15)8-10-3(2-18-8)9(16)17/h3-8,10-15H,1-2H2,(H,16,17)/p-1/t3-,4+,5+,6-,7+,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.293 g/mol  logS: 0.37748  SlogP: -4.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654653  Sterimol/B1: 2.50526  Sterimol/B2: 2.78357  Sterimol/B3: 3.7709
  Sterimol/B4: 5.15057  Sterimol/L: 15.8031 
 
 Surface and Volume Properties
  Accessible surface: 455.317  Positive charged surface: 280.72  Negative charged surface: 174.597  Volume: 230
  Hydrophobic surface: 163.652  Hydrophilic surface: 291.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02168826
MAYBRIDGE-ZINC04336675