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NCID-ZINC05759228

 MMsINC code: MMs02495286
Type: Neutral
Formula: C6H14NO6PS
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)/t6-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.84509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.219 g/mol  logS: 0.89665  SlogP: -2.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767013  Sterimol/B1: 2.04361  Sterimol/B2: 3.31342  Sterimol/B3: 3.83087
  Sterimol/B4: 5.08901  Sterimol/L: 14.6468 
 
 Surface and Volume Properties
  Accessible surface: 442.407  Positive charged surface: 270.656  Negative charged surface: 171.751  Volume: 203.875
  Hydrophobic surface: 137.424  Hydrophilic surface: 304.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.