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PUBCHEM-ZINC05862244

 MMsINC code: MMs03422369
Type: Neutral
Formula: C16H19O2PS
SMILES:   S(P(OCC)(=O)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H19O2PS/c1-3-18-19(2,17)20-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.366 g/mol  logS: -4.32363  SlogP: 4.3939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14442  Sterimol/B1: 2.53268  Sterimol/B2: 3.42628  Sterimol/B3: 4.42758
  Sterimol/B4: 8.03219  Sterimol/L: 15.4524 
 
 Surface and Volume Properties
  Accessible surface: 537.684  Positive charged surface: 311.245  Negative charged surface: 226.439  Volume: 297.875
  Hydrophobic surface: 440.489  Hydrophilic surface: 97.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.