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PUBCHEM-ZINC06482073

 MMsINC code: MMs03758443
Type: Neutral
Formula: C6H14NO5PS
SMILES:   S(CCC(N)(C(O)=O)C)CP(O)(O)=O
InChI:   InChI=1/C6H14NO5PS/c1-6(7,5(8)9)2-3-14-4-13(10,11)12/h2-4,7H2,1H3,(H,8,9)(H2,10,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=1.87082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.22 g/mol  logS: 0.16542  SlogP: -1.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118332  Sterimol/B1: 2.04575  Sterimol/B2: 3.14565  Sterimol/B3: 4.02784
  Sterimol/B4: 5.07405  Sterimol/L: 13.2638 
 
 Surface and Volume Properties
  Accessible surface: 423.509  Positive charged surface: 248.795  Negative charged surface: 174.713  Volume: 198.25
  Hydrophobic surface: 120.724  Hydrophilic surface: 302.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.