Mrv1652310201622422D          

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  1  2  1  0  0  0  0
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 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11719

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC1=CC=C(OC2=CC=C(C=C2CN(C)C)S(N)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)

> <INCHI_KEY>
VCNSPGHSQPMCFF-UHFFFAOYSA-N

> <FORMULA>
C16H20N2O3S2

> <MOLECULAR_WEIGHT>
352.47

> <EXACT_MASS>
352.09153486

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56996078065309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(dimethylamino)methyl]-4-[4-(methylsulfanyl)phenoxy]benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.649177674

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.348038172884797

> <JCHEM_PKA_STRONGEST_BASIC>
7.271900968381589

> <JCHEM_POLAR_SURFACE_AREA>
72.63

> <JCHEM_REFRACTIVITY>
95.75829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(dimethylamino)methyl]-4-[4-(methylsulfanyl)phenoxy]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11719

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
UK-390957

$$$$