Title: Lead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design.
Chemical Name:
2-Pyrimidinamine,4-methyl-6-[(4-methylphenyl)sulfonyl]-
CAS Number:
860648-93-7
Molecular Formula:
C12H13N3O2S
Molecular Weight:
263.3155
MDL Number:
MFCD00245874
SMILES:
Cc1ccc(cc1)S(=O)(=O)c1cc(C)nc(n1)N
Properties
Complexity:
371
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Rotatable Bond Count:
2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
Title: Lead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design.