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CHEMBLOCK-ZINC01606518

 MMsINC code: MMs00528473
Type: Neutral
Formula: C14H16NO2PS
SMILES:   S=P(Oc1ccccc1)(Oc1ccccc1)NCC
InChI:   InChI=1/C14H16NO2PS/c1-2-15-18(19,16-13-9-5-3-6-10-13)17-14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,15,19)

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Potential Energy
Epot(MMFF94)=63.0104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.327 g/mol  logS: -4.29332  SlogP: 3.9784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13523  Sterimol/B1: 2.23857  Sterimol/B2: 2.28035  Sterimol/B3: 5.37888
  Sterimol/B4: 6.27355  Sterimol/L: 14.3574 
 
 Surface and Volume Properties
  Accessible surface: 494.317  Positive charged surface: 264.961  Negative charged surface: 229.355  Volume: 271.25
  Hydrophobic surface: 405.211  Hydrophilic surface: 89.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.