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PUBCHEM-ZINC05468940

 MMsINC code: MMs03278620
Type: Neutral
Formula: C4H12NO3PS
SMILES:   S(P(O)(O)=O)CC(N)CC
InChI:   InChI=1/C4H12NO3PS/c1-2-4(5)3-10-9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-58.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.184 g/mol  logS: -0.24516  SlogP: -0.5206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180471  Sterimol/B1: 2.38153  Sterimol/B2: 3.49246  Sterimol/B3: 3.6199
  Sterimol/B4: 4.93948  Sterimol/L: 11.3196 
 
 Surface and Volume Properties
  Accessible surface: 357.45  Positive charged surface: 208.808  Negative charged surface: 148.642  Volume: 155.375
  Hydrophobic surface: 123.201  Hydrophilic surface: 234.249
 
 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


MMs03278621
PUBCHEM-ZINC05468940