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NCID-ZINC01643445

 MMsINC code: MMs02284915
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-/m0/s1

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Potential Energy
Epot(MMFF94)=41.5481 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: 0.0907097  Sterimol/B1: 2.38236  Sterimol/B2: 2.91617  Sterimol/B3: 3.82147
  Sterimol/B4: 5.16929  Sterimol/L: 11.9439 
 
 Surface and Volume Properties
  Accessible surface: 374.315  Positive charged surface: 224.466  Negative charged surface: 149.849  Volume: 168.625
  Hydrophobic surface: 198.151  Hydrophilic surface: 176.164
 
 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.