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PUBCHEM-ZINC05113696

 MMsINC code: MMs03201870
Type: Neutral
Formula: C2H8NO3PS
SMILES:   S=P(OCCN)(O)O
InChI:   InChI=1/C2H8NO3PS/c3-1-2-6-7(4,5)8/h1-3H2,(H2,4,5,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.0869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.13 g/mol  logS: -0.12022  SlogP: -0.8292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138511  Sterimol/B1: 2.84392  Sterimol/B2: 3.29411  Sterimol/B3: 3.42379
  Sterimol/B4: 3.91913  Sterimol/L: 9.55968 
 
 Surface and Volume Properties
  Accessible surface: 319.481  Positive charged surface: 191.843  Negative charged surface: 127.638  Volume: 120.25
  Hydrophobic surface: 85.1162  Hydrophilic surface: 234.3648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03201871
PUBCHEM-ZINC05113696