3D structure for 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE (DB08645)

6604229
  -OEChem-10051721243D

28 29  0     1  0  0  0  0  0999 V2000
   -4.2221    2.2580   -0.9433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454   -0.4845   -0.6126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    2.6269    0.2568 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -1.7074    0.1728 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -0.4890   -0.2246 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -2.8158    0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677   -1.8920   -1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    0.4755    0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -1.8911    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695   -0.9273    1.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    1.3332    0.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -0.3712   -1.9237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    0.4815    0.6652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1591   -0.4634    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    0.8792    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -0.8763    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    0.0679    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    0.5788   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    1.8070    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.4099    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    0.8578    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -1.1569    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    2.3345    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.9268   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    0.2818   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    2.8605    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    0.3711   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -1.2457   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08645

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LMJSLTNSBFUCMU-MRVPVSSYSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(NC2=CC(Cl)=C(C=C2S(=O)(=O)N1)S(N)(=O)=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1

> <INCHI_KEY>
LMJSLTNSBFUCMU-MRVPVSSYSA-N

> <FORMULA>
C8H8Cl3N3O4S2

> <MOLECULAR_WEIGHT>
380.656

> <EXACT_MASS>
378.90218026

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05113758710882739

> <JCHEM_AVERAGE_POLARIZABILITY>
31.99642466457655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.9733494586666664

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.532196642422337

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.322179814553696

> <JCHEM_PKA_STRONGEST_BASIC>
-4.055106429314076

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
77.43509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE (DB08645)

Structure for 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE (DB08645)