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PUBCHEM-ZINC06487338

 MMsINC code: MMs03762177
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)=32.98 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: 0.117471  Sterimol/B1: 3.11862  Sterimol/B2: 3.33691  Sterimol/B3: 5.22359
  Sterimol/B4: 5.88557  Sterimol/L: 14.2818 
 
 Surface and Volume Properties
  Accessible surface: 494.728  Positive charged surface: 253.1  Negative charged surface: 241.628  Volume: 234.5
  Hydrophobic surface: 287.508  Hydrophilic surface: 207.22
 
 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.