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NCID-ZINC01712215

 MMsINC code: MMs02339004
Type: Neutral
Formula: C11H15O5PS
SMILES:   S(=O)(=O)(\C=C\P(OC)(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C11H15O5PS/c1-10-4-6-11(7-5-10)18(13,14)9-8-17(12,15-2)16-3/h4-9H,1-3H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.276 g/mol  logS: -2.05965  SlogP: 1.65562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689541  Sterimol/B1: 3.00177  Sterimol/B2: 3.33619  Sterimol/B3: 4.27845
  Sterimol/B4: 6.54621  Sterimol/L: 15.8048 
 
 Surface and Volume Properties
  Accessible surface: 514.14  Positive charged surface: 304.667  Negative charged surface: 209.472  Volume: 249
  Hydrophobic surface: 399.102  Hydrophilic surface: 115.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.