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PUBCHEM-ZINC05925114

 MMsINC code: MMs03445946
Type: Neutral
Formula: C4H11O3PS
SMILES:   S=P(OC(CC)C)(O)O
InChI:   InChI=1/C4H11O3PS/c1-3-4(2)7-8(5,6)9/h4H,3H2,1-2H3,(H2,5,6,9)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-46.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.169 g/mol  logS: -1.28505  SlogP: 1.0106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151039  Sterimol/B1: 2.18781  Sterimol/B2: 2.92138  Sterimol/B3: 3.62548
  Sterimol/B4: 5.91566  Sterimol/L: 9.16628 
 
 Surface and Volume Properties
  Accessible surface: 333.592  Positive charged surface: 190.632  Negative charged surface: 142.96  Volume: 144.5
  Hydrophobic surface: 140.296  Hydrophilic surface: 193.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.