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NCID-ZINC05759226

 MMsINC code: MMs02495285
Type: Ionized
Formula: C6H13NO6PS-
SMILES:   S(=O)(CCC(N)(C(=O)[O-])C)CP(O)(O)=O
InChI:   InChI=1/C6H14NO6PS/c1-6(7,5(8)9)2-3-15(13)4-14(10,11)12/h2-4,7H2,1H3,(H,8,9)(H2,10,11,12)/p-1/t6-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=-28.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.211 g/mol  logS: 0.6362  SlogP: -3.3425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105314  Sterimol/B1: 2.21405  Sterimol/B2: 2.94042  Sterimol/B3: 4.15332
  Sterimol/B4: 4.82537  Sterimol/L: 13.335 
 
 Surface and Volume Properties
  Accessible surface: 426.987  Positive charged surface: 234.319  Negative charged surface: 192.668  Volume: 198.125
  Hydrophobic surface: 142.864  Hydrophilic surface: 284.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  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:


MMs02495284
NCID-ZINC05759226