521
Mrv0541 02241213132D
20 22 0 0 0 0 999 V2000
0.3110 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0255 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0255 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 -0.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -2.4779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -3.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 -1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1015 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 -1.0258 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6209 -3.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6209 -4.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0334 -2.4779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 -2.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1282 -1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 -0.7709 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 7 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 17 1 0 0 0 0
8 14 1 0 0 0 0
8 10 1 0 0 0 0
9 17 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
17 19 2 0 0 0 0
17 18 2 0 0 0 0
M END
> <DATABASE_ID>
DB07134
> <DATABASE_NAME>
drugbank
> <SMILES>
ClC1=C(SC=C1N1CC(=O)NS1(=O)=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)
> <INCHI_KEY>
InChIKey=LCPRWBWCEGWNKF-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
30.405913849129156
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
327.974311251
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C12H9ClN2O3S2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-(4-chloro-5-phenylthiophen-3-yl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione
> <ALOGPS_LOGP>
2.80
> <JCHEM_LOGP>
1.8323620689999998
> <ALOGPS_LOGS>
-4.03
> <JCHEM_MASS>
328.794
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.128373241966997
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7768083501206067
> <JCHEM_PKA_STRONGEST_BASIC>
-4.617354900182876
> <JCHEM_POLAR_SURFACE_AREA>
66.48
> <JCHEM_REFRACTIVITY>
76.25029999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(4-chloro-5-phenylthiophen-3-yl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB07134
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE
$$$$