LigandBoxID:D07941

NAME:Fasudil
SMILES: N1CCCN(S(c3cccc2cnccc32)(=O)=O)CC1

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D07941

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C14H18N3O2S 292.382 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 0 -4.3250 -11.9800
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
0.861060023E+00 0.363097002E-03 - 0.6235

Links to the same SMILES compounds

LIGANDBOX 00109784 D01840 D03115 PDB_M77
CHEMBL CHEMBL38380 CHEMBL541388
ZINC ZINC00006486
PUBCHEM 11954307 16219471 163751 17773294 21909932
23218685 23724856 25271908 3547 44421877 44602743
44602744 44602745 44602746 44603153 44603154 45588492
53246524 53246525 53246526 53246527 53246636 56940927
657249

[Back to top page]