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ACROSORGANICS-ZINC01611595

 MMsINC code: MMs00009889
Type: Ionized
Formula: C7H16NO7S-
SMILES:   S(=O)(=O)([O-])CC(O)C[NH2+]C(C[O-])(CO)CO
InChI:   InChI=1/C7H16NO7S/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15/h6,8-10,12H,1-5H2,(H,13,14,15)/q-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=16.8495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.271 g/mol  logS: 1.31348  SlogP: -4.3902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15687  Sterimol/B1: 3.55473  Sterimol/B2: 3.74058  Sterimol/B3: 3.88133
  Sterimol/B4: 4.26994  Sterimol/L: 13.2171 
 
 Surface and Volume Properties
  Accessible surface: 433.582  Positive charged surface: 245.626  Negative charged surface: 187.956  Volume: 205.875
  Hydrophobic surface: 162.265  Hydrophilic surface: 271.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00009888
ACROSORGANICS-ZINC01611595