3D structure for 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID (DB07770)

9543495
  -OEChem-10051721083D

40 42  0     0  0  0  0  0  0999 V2000
   -1.8076   -1.1884    1.2967 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    2.0692   -0.4492 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -1.6453   -0.6671 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -1.5153    2.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -2.0683    0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    2.9389    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    4.2006   -0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    0.4078    1.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    0.7743    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -1.0124    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    0.4790    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -0.0989    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    1.9871    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.0708   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -1.2101   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -0.6808    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255   -0.7376   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326   -1.0714   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444   -0.5423    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -0.7756   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681    0.1022    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    3.1202   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8813   -0.5907   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -1.3075   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434   -0.4296    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370   -1.1345   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    1.1451    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -1.0885    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.4628   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -0.5174    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.2263   -2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678   -0.2821    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -0.9206   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    0.6481    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    0.1453   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6696   -0.2435   -2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4027   -1.5513   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -1.8566   -2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079   -0.2953    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    3.7318    0.2462 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  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 26  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 22  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  2  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07770

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC1=C(SC(=C1)C1=CC=C(F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)

> <INCHI_KEY>
DJPFUQBNQLKCAB-UHFFFAOYSA-N

> <FORMULA>
C18H14FNO4S2

> <MOLECULAR_WEIGHT>
391.436

> <EXACT_MASS>
391.034827526

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.265432431586465

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88113283060187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-fluorophenyl)-3-(4-methylbenzenesulfonamido)thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.331430155333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.4411243245997625

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8227459448397614

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
97.21419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID (DB07770)

Structure for 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID (DB07770)