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PUBCHEM-ZINC02386897

 MMsINC code: MMs02886583
Type: Ionized
Formula: C8H11NO6S-2
SMILES:   S(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-2

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Potential Energy
Epot(MMFF94)=64.1901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.243 g/mol  logS: -1.22479  SlogP: -6.1458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924981  Sterimol/B1: 2.54176  Sterimol/B2: 4.09888  Sterimol/B3: 4.44971
  Sterimol/B4: 5.80916  Sterimol/L: 12.5906 
 
 Surface and Volume Properties
  Accessible surface: 446.07  Positive charged surface: 202.078  Negative charged surface: 243.992  Volume: 206.5
  Hydrophobic surface: 135.059  Hydrophilic surface: 311.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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:


MMs02886582
PUBCHEM-ZINC02386897