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NCID-ZINC01659812

 MMsINC code: MMs02297337
Type: Ionized
Formula: C7H16NO6S-
SMILES:   S(=O)(=O)([O-])CC([NH2+]C(C[O-])(CO)CO)C
InChI:   InChI=1/C7H16NO6S/c1-6(2-15(12,13)14)8-7(3-9,4-10)5-11/h6,8-10H,2-5H2,1H3,(H,12,13,14)/q-1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.54487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.272 g/mol  logS: 0.78373  SlogP: -3.3626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341983  Sterimol/B1: 1.969  Sterimol/B2: 3.52066  Sterimol/B3: 4.11973
  Sterimol/B4: 6.18428  Sterimol/L: 10.0017 
 
 Surface and Volume Properties
  Accessible surface: 378.046  Positive charged surface: 203.312  Negative charged surface: 174.734  Volume: 196.125
  Hydrophobic surface: 183.598  Hydrophilic surface: 194.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs02297336
NCID-ZINC01659812