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NCID-ZINC01608040

 MMsINC code: MMs02259605
Type: Neutral
Formula: C6H14NO7PS
SMILES:   S(=O)(=O)(CCC(N)(C(O)=O)C)CP(O)(O)=O
InChI:   InChI=1/C6H14NO7PS/c1-6(7,5(8)9)2-3-16(13,14)4-15(10,11)12/h2-4,7H2,1H3,(H,8,9)(H2,10,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-17.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.218 g/mol  logS: 1.04613  SlogP: -2.3417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123807  Sterimol/B1: 2.22181  Sterimol/B2: 3.18116  Sterimol/B3: 4.01803
  Sterimol/B4: 6.30818  Sterimol/L: 13.3242 
 
 Surface and Volume Properties
  Accessible surface: 429.441  Positive charged surface: 224.964  Negative charged surface: 204.477  Volume: 205.375
  Hydrophobic surface: 106.64  Hydrophilic surface: 322.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs02259606
NCID-ZINC01608040