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NCID-ZINC05759226

 MMsINC code: MMs02495284
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+/m1/s1

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Potential Energy
Epot(MMFF94)=-3.43777 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: 0.0899278  Sterimol/B1: 1.969  Sterimol/B2: 3.3164  Sterimol/B3: 3.78545
  Sterimol/B4: 5.24726  Sterimol/L: 14.7273 
 
 Surface and Volume Properties
  Accessible surface: 440.352  Positive charged surface: 263.563  Negative charged surface: 176.789  Volume: 203.375
  Hydrophobic surface: 131.478  Hydrophilic surface: 308.874
 
 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


MMs02495285
NCID-ZINC05759226