LigandBoxID:HTS2204-04231180-01

SMILES: N#CC(C(c1ccc(s1)C)=O)C(C2COc3ccccc3C2)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Namiki2204
NS-019377611-0000

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C18H15NO3S 325.387 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 2 -0.9811 -9.0233
mLOGS mLOGD mLOGPA  
-2.752 2.053 -4.570  

Links to the same SMILES compounds

PUBCHEM 53607017 98146436 98146437 98146438 98146439

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