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PUBCHEM-ZINC02047314

 MMsINC code: MMs02865331
Type: Neutral
Formula: C4H12NO3PS
SMILES:   S(CCC(P(O)(O)=O)N)C
InChI:   InChI=1/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.29965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.184 g/mol  logS: 0.31324  SlogP: -0.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104007  Sterimol/B1: 3.11591  Sterimol/B2: 3.48751  Sterimol/B3: 3.62047
  Sterimol/B4: 3.87585  Sterimol/L: 11.1802 
 
 Surface and Volume Properties
  Accessible surface: 359.967  Positive charged surface: 215.014  Negative charged surface: 144.953  Volume: 155.75
  Hydrophobic surface: 145.001  Hydrophilic surface: 214.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.