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NCID-ZINC01643447

 MMsINC code: MMs02284916
Type: Neutral
Formula: C5H14NO2PS
SMILES:   S(CCC(P(O)(=O)C)N)C
InChI:   InChI=1/C5H14NO2PS/c1-9(7,8)5(6)3-4-10-2/h5H,3-4,6H2,1-2H3,(H,7,8)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=38.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.212 g/mol  logS: 0.22262  SlogP: -0.1457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122206  Sterimol/B1: 2.43192  Sterimol/B2: 2.6503  Sterimol/B3: 4.05902
  Sterimol/B4: 5.33796  Sterimol/L: 11.9228 
 
 Surface and Volume Properties
  Accessible surface: 377.182  Positive charged surface: 232.07  Negative charged surface: 145.111  Volume: 167.25
  Hydrophobic surface: 201.273  Hydrophilic surface: 175.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.