Mrv2304 09152322252D          

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M  END
> <DATABASE_ID>
DB18307

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(CNC2=CC=C(C=C2)S(=O)(=O)NC2=NC3=CC=CC=C3S2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)

> <INCHI_KEY>
OWHBVKBNNRYMIN-UHFFFAOYSA-N

> <FORMULA>
C21H19N3O4S2

> <MOLECULAR_WEIGHT>
441.52

> <EXACT_MASS>
441.081698452

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4718940365599875

> <JCHEM_AVERAGE_POLARIZABILITY>
44.893586500815005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzene-1-sulfonamide

> <JCHEM_LOGP>
4.021401711666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.690586308708959

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.685337684253286

> <JCHEM_PKA_STRONGEST_BASIC>
2.3690954700798907

> <JCHEM_POLAR_SURFACE_AREA>
100.55

> <JCHEM_REFRACTIVITY>
116.68469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-benzothiazol-2-yl)-4-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18307

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VLX-1005

> <SYNONYMS>
Benzenesulfonamide, n-2-benzothiazolyl-4-(((2-hydroxy-3-methoxyphenyl)methyl)amino)-; N-2-benzothiazolyl-4-(((2-hydroxy-3-methoxyphenyl)methyl)amino)benzenesulfonamide; N-Benzothiazol-2-yl-4-(2-hydroxy-3-methoxy-benzylamino)-bezenesulfonamide

$$$$