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PUBCHEM-ZINC05107175

 MMsINC code: MMs03200710
Type: Neutral
Formula: C16H17O5PS
SMILES:   S1(=O)(=O)CC(P(Oc2ccccc2)(Oc2ccccc2)=O)CC1
InChI:   InChI=1/C16H17O5PS/c17-22(16-11-12-23(18,19)13-16,20-14-7-3-1-4-8-14)21-15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.347 g/mol  logS: -3.47732  SlogP: 2.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171338  Sterimol/B1: 2.42943  Sterimol/B2: 3.28879  Sterimol/B3: 4.14034
  Sterimol/B4: 9.94682  Sterimol/L: 14.1034 
 
 Surface and Volume Properties
  Accessible surface: 557.075  Positive charged surface: 290.298  Negative charged surface: 266.777  Volume: 306
  Hydrophobic surface: 463.563  Hydrophilic surface: 93.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.