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ACROSORGANICS-ZINC01530141

 MMsINC code: MMs00008904
Type: Ionized
Formula: C6H14NO6S-
SMILES:   S(=O)(=O)([O-])CC[NH2+]C(C[O-])(CO)CO
InChI:   InChI=1/C6H14NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-9H,1-5H2,(H,11,12,13)/q-1

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Potential Energy
Epot(MMFF94)=10.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.245 g/mol  logS: 1.11094  SlogP: -3.7511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180733  Sterimol/B1: 3.43038  Sterimol/B2: 3.54673  Sterimol/B3: 4.3432
  Sterimol/B4: 4.54542  Sterimol/L: 12.3327 
 
 Surface and Volume Properties
  Accessible surface: 394.657  Positive charged surface: 209.147  Negative charged surface: 185.51  Volume: 182.625
  Hydrophobic surface: 141.277  Hydrophilic surface: 253.38
 
 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:


MMs00008903
ACROSORGANICS-ZINC01530141