General Information of the Compound
Compound ID
CP0853619
Compound Name
SID844866
    Show/Hide
Structure
Formula
C16H16O5S
Molecular Weight
320.366
Canonical SMILES
Cc1ccc(S(=O)(=O)CCC(=O)c2ccc(O)cc2O)cc1
    Show/Hide
InChI
InChI=1S/C16H16O5S/c1-11-2-5-13(6-3-11)22(20,21)9-8-15(18)14-7-4-12(17)10-16(14)19/h2-7,10,17,19H,8-9H2,1H3
    Show/Hide
InChIKey
PWZUZESHLMHRJI-UHFFFAOYSA-N
Physicochemical Property
logP
2.45292
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
91.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 647198
ChEMBL ID
CHEMBL1455056
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 7307.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT06124, Paired box protein Pax-8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000097 RMG-I Homo sapiens (Human)  1
1
AC50 = 4590 nM
   TI
   LI
   LO
   TS