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PUBCHEM-ZINC05760936

 MMsINC code: MMs03374161
Type: Neutral
Formula: C4H12NO2PS
SMILES:   S=P(OC(C)C)(O)NC
InChI:   InChI=1/C4H12NO2PS/c1-4(2)7-8(6,9)5-3/h4H,1-3H3,(H2,5,6,9)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-38.4983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.185 g/mol  logS: -0.87119  SlogP: 0.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100217  Sterimol/B1: 2.36464  Sterimol/B2: 2.68045  Sterimol/B3: 3.9756
  Sterimol/B4: 5.09875  Sterimol/L: 10.7462 
 
 Surface and Volume Properties
  Accessible surface: 350.402  Positive charged surface: 225.897  Negative charged surface: 124.505  Volume: 152
  Hydrophobic surface: 183.583  Hydrophilic surface: 166.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.