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PUBCHEM-ZINC06482071

 MMsINC code: MMs03758441
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-22.8419 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: 0.138976  Sterimol/B1: 1.969  Sterimol/B2: 3.37557  Sterimol/B3: 4.82806
  Sterimol/B4: 5.2385  Sterimol/L: 13.0648 
 
 Surface and Volume Properties
  Accessible surface: 430.757  Positive charged surface: 233.915  Negative charged surface: 196.842  Volume: 205.625
  Hydrophobic surface: 110.612  Hydrophilic surface: 320.145
 
 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: no related molecules available.