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NCID-ZINC01603639

 MMsINC code: MMs02256289
Type: Neutral
Formula: C15H18NO4PS
SMILES:   S(=O)(=O)(C)c1ccc(NP(OCC)(=O)c2ccccc2)cc1
InChI:   InChI=1/C15H18NO4PS/c1-3-20-21(17,14-7-5-4-6-8-14)16-13-9-11-15(12-10-13)22(2,18)19/h4-12H,3H2,1-2H3,(H,16,17)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=46.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.352 g/mol  logS: -3.16973  SlogP: 1.9869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736939  Sterimol/B1: 2.40311  Sterimol/B2: 2.52098  Sterimol/B3: 4.79987
  Sterimol/B4: 8.02151  Sterimol/L: 16.7512 
 
 Surface and Volume Properties
  Accessible surface: 574.3  Positive charged surface: 307.7  Negative charged surface: 266.6  Volume: 304.375
  Hydrophobic surface: 448.046  Hydrophilic surface: 126.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.