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PUBCHEM-ZINC06019800

 MMsINC code: MMs03495017
Type: Neutral
Formula: C7H8NO5PS
SMILES:   S(P(Oc1ccc([N+](=O)[O-])cc1)(O)=O)C
InChI:   InChI=1/C7H8NO5PS/c1-15-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=15.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.183 g/mol  logS: -2.86231  SlogP: 1.3668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112736  Sterimol/B1: 2.50134  Sterimol/B2: 2.54299  Sterimol/B3: 4.20955
  Sterimol/B4: 5.38552  Sterimol/L: 12.7507 
 
 Surface and Volume Properties
  Accessible surface: 412.443  Positive charged surface: 167.481  Negative charged surface: 244.962  Volume: 189.375
  Hydrophobic surface: 214.937  Hydrophilic surface: 197.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.