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NCID-ZINC03954529

 MMsINC code: MMs02382348
Type: Neutral
Formula: C9H13N2O5PS
SMILES:   S(=O)(=O)(N\N=C(\P(O)(O)=O)/C)c1ccc(cc1)C
InChI:   InChI=1/C9H13N2O5PS/c1-7-3-5-9(6-4-7)18(15,16)11-10-8(2)17(12,13)14/h3-6,11H,1-2H3,(H2,12,13,14)/b10-8+

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Potential Energy
Epot(MMFF94)=39.0794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.252 g/mol  logS: -1.91126  SlogP: -0.28578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125225  Sterimol/B1: 2.6949  Sterimol/B2: 2.88538  Sterimol/B3: 4.8796
  Sterimol/B4: 6.81928  Sterimol/L: 13.6979 
 
 Surface and Volume Properties
  Accessible surface: 491.323  Positive charged surface: 241.562  Negative charged surface: 249.76  Volume: 235.25
  Hydrophobic surface: 270.595  Hydrophilic surface: 220.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.