3D structure for 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID (DB07322)

6102685
  -OEChem-10051721003D

40 42  0     0  0  0  0  0  0999 V2000
    2.5936   -1.5232    0.0201 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -0.1146    3.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    1.4191    1.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -1.6195    0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -2.3333   -1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -1.7406    0.9442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    1.6578   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    1.1508    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725    0.4901   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    0.0169    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -0.4046   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -0.7418   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -0.3226    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -1.8010   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.3842    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -2.1215   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    0.4210    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.1736   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    1.1516    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    0.4873   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    2.4888   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    1.8245   -2.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    2.8253   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    0.8010    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    2.0020    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    2.3316    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389    2.2401   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988    0.8601   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170   -0.0920    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.1030   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -1.3255   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -2.3859   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -2.9631   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -1.5658    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.9111    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -0.2756   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    0.3879    3.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    3.2683    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0866   -2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    3.8666   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07322

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C2CCCCC2=CC=C1NS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)

> <INCHI_KEY>
RRXVUYHFDBLTEL-UHFFFAOYSA-N

> <FORMULA>
C17H17NO4S

> <MOLECULAR_WEIGHT>
331.386

> <EXACT_MASS>
331.087828727

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1104699565589757

> <JCHEM_AVERAGE_POLARIZABILITY>
34.38104222956999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.570748214000001

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.901137091875124

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0702043643593635

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
87.62860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-02 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 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID (DB07322)

Structure for 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID (DB07322)