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MDPI-ZINC03851116

 MMsINC code: MMs02183138
Type: Neutral
Formula: C12H13N2O2PS
SMILES:   S=P(Oc1ccccc1)(Oc1ccccc1)NN
InChI:   InChI=1/C12H13N2O2PS/c13-14-17(18,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,13H2,(H,14,18)

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Potential Energy
Epot(MMFF94)=87.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.288 g/mol  logS: -4.33467  SlogP: 2.8322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121456  Sterimol/B1: 3.11728  Sterimol/B2: 3.88044  Sterimol/B3: 4.59586
  Sterimol/B4: 6.25152  Sterimol/L: 13.7265 
 
 Surface and Volume Properties
  Accessible surface: 475.106  Positive charged surface: 259.645  Negative charged surface: 215.461  Volume: 249.5
  Hydrophobic surface: 349.849  Hydrophilic surface: 125.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.