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PUBCHEM-ZINC03627101

 MMsINC code: MMs03026025
Type: Neutral
Formula: C5H12NO3PS
SMILES:   S(P(OCC)(=O)NC(=O)C)C
InChI:   InChI=1/C5H12NO3PS/c1-4-9-10(8,11-3)6-5(2)7/h4H2,1-3H3,(H,6,7,8)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=-35.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.195 g/mol  logS: -1.07968  SlogP: 0.5599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118616  Sterimol/B1: 2.34805  Sterimol/B2: 2.52379  Sterimol/B3: 4.42512
  Sterimol/B4: 5.93845  Sterimol/L: 12.2444 
 
 Surface and Volume Properties
  Accessible surface: 389.879  Positive charged surface: 225.394  Negative charged surface: 164.484  Volume: 171.75
  Hydrophobic surface: 247.366  Hydrophilic surface: 142.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.