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PUBCHEM-ZINC06255574

 MMsINC code: MMs03641007
Type: Ionized
Formula: C8H13NO6S-2
SMILES:   S(=O)([O-])C(C([NH2+]CCC(=O)[O-])C(=O)[O-])(C)C
InChI:   InChI=1/C8H15NO6S/c1-8(2,16(14)15)6(7(12)13)9-4-3-5(10)11/h6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=0.706917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.259 g/mol  logS: -0.62356  SlogP: -4.534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18073  Sterimol/B1: 2.22606  Sterimol/B2: 2.97051  Sterimol/B3: 4.5562
  Sterimol/B4: 6.32759  Sterimol/L: 12.4833 
 
 Surface and Volume Properties
  Accessible surface: 412.487  Positive charged surface: 204.195  Negative charged surface: 208.293  Volume: 205.125
  Hydrophobic surface: 159.169  Hydrophilic surface: 253.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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:


MMs03641006
PUBCHEM-ZINC06255574