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ACROSORGANICS-ZINC01611594

 MMsINC code: MMs00009887
Type: Ionized
Formula: C7H16NO6S-
SMILES:   S(=O)(=O)([O-])CCC[NH2+]C(C[O-])(CO)CO
InChI:   InChI=1/C7H16NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-10H,1-6H2,(H,12,13,14)/q-1

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Potential Energy
Epot(MMFF94)=19.2814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.272 g/mol  logS: 0.90917  SlogP: -3.361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128414  Sterimol/B1: 3.26136  Sterimol/B2: 3.89072  Sterimol/B3: 3.97582
  Sterimol/B4: 4.81784  Sterimol/L: 13.4906 
 
 Surface and Volume Properties
  Accessible surface: 426.66  Positive charged surface: 236.975  Negative charged surface: 189.685  Volume: 200.25
  Hydrophobic surface: 171.651  Hydrophilic surface: 255.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00009886
ACROSORGANICS-ZINC01611594