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PUBCHEM-ZINC06437257

 MMsINC code: MMs03727722
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.55234 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: 0.294445  Sterimol/B1: 1.969  Sterimol/B2: 3.24751  Sterimol/B3: 4.0171
  Sterimol/B4: 6.6328  Sterimol/L: 10.2623 
 
 Surface and Volume Properties
  Accessible surface: 378.865  Positive charged surface: 202.425  Negative charged surface: 176.44  Volume: 196.25
  Hydrophobic surface: 180.967  Hydrophilic surface: 197.898
 
 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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Parent related molecule:


MMs03727721
PUBCHEM-ZINC06437257