3D structure for [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID (DB07986)

1948
  -OEChem-10051721123D

48 50  0     0  0  0  0  0  0999 V2000
    4.7002   -1.5258   -0.0631 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -1.7634    1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -2.5592   -1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    3.1828    0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862    1.7758   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -0.1901    0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913   -0.0726   -0.6391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    0.6010    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075    0.5888   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -0.4651    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    0.7915   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.2634    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801    0.4282    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -0.5030    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    1.5476   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369   -0.8491    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -1.0530   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -0.2778    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -1.1344    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -1.3658   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -0.5905    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5608    1.3890   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084   -1.0076   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1202    0.1115   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    1.1700    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312    2.0346   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338    1.5763    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    1.3756   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -0.3659   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -1.4727    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -0.4484    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    0.7116   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.8039   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    0.6574    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.1054    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    2.5480   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -1.7508    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -1.2530   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    0.1585    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -1.7844   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -0.3964    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1928    2.2602   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7440   -2.0024   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1878   -0.0121   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    0.0386   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    0.9578    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    1.6973   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923    3.7718    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  4 26  1  0  0  0  0
  4 48  1  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 25  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  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  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 36  1  0  0  0  0
 16 23  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07986

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNS(=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)

> <INCHI_KEY>
GNSLACGSDSJAIQ-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O4S

> <MOLECULAR_WEIGHT>
374.454

> <EXACT_MASS>
374.130027892

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999113599888588

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02736898545079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]acetic acid

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.9679689684747312

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.89570115262688

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6118960736331887

> <JCHEM_PKA_STRONGEST_BASIC>
3.2427518145487015

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
100.4114

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-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 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID (DB07986)

Structure for [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID (DB07986)