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IBS-ZINC02923539

 MMsINC code: MMs01870313
Type: Neutral
Formula: C16H15O6PS
SMILES:   S1(=O)(=O)CC(OP(Oc2ccccc2)(Oc2ccccc2)=O)C=C1
InChI:   InChI=1/C16H15O6PS/c17-23(20-14-7-3-1-4-8-14,21-15-9-5-2-6-10-15)22-16-11-12-24(18,19)13-16/h1-12,16H,13H2/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.33 g/mol  logS: -3.80268  SlogP: 2.5096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11526  Sterimol/B1: 3.35776  Sterimol/B2: 3.7946  Sterimol/B3: 4.44867
  Sterimol/B4: 6.89031  Sterimol/L: 14.455 
 
 Surface and Volume Properties
  Accessible surface: 546.727  Positive charged surface: 267.39  Negative charged surface: 279.336  Volume: 306.25
  Hydrophobic surface: 424.429  Hydrophilic surface: 122.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.