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PUBCHEM-ZINC05930306

 MMsINC code: MMs03449027
Type: Neutral
Formula: C11H11N2O6PS2
SMILES:   S1\C(=C\c2c(O)c(ncc2COP(O)(O)=O)C)\C(=O)N=C1S
InChI:   InChI=1/C11H11N2O6PS2/c1-5-9(14)7(2-8-10(15)13-11(21)22-8)6(3-12-5)4-19-20(16,17)18/h2-3,14H,4H2,1H3,(H,13,15,21)(H2,16,17,18)/b8-2+

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Potential Energy
Epot(MMFF94)=2.48266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.323 g/mol  logS: -2.64053  SlogP: 0.80122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075219  Sterimol/B1: 2.39213  Sterimol/B2: 2.79023  Sterimol/B3: 3.46274
  Sterimol/B4: 9.98669  Sterimol/L: 15.4591 
 
 Surface and Volume Properties
  Accessible surface: 550.771  Positive charged surface: 283.029  Negative charged surface: 267.743  Volume: 276.375
  Hydrophobic surface: 199.956  Hydrophilic surface: 350.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03449028
PUBCHEM-ZINC05930306