3D structure for {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID (DB07127)

6914661
  -OEChem-10051720563D

53 56  0     0  0  0  0  0  0999 V2000
   -5.9186   -0.7736   -0.0195 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    2.6572   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    0.5451    3.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272   -2.0182   -0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.8307    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698   -0.8059    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    0.6164    0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395   -0.4695    1.4631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    2.6038   -0.7559 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    1.1806    2.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    0.6410   -0.8962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    0.8612   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.9489   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.4068   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    1.4048   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.5042    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570    1.6004   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -1.6121   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.8410    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    1.0532   -1.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -1.7059   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -2.6456   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    1.4472   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -0.4132    2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    1.5220    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    0.7341   -1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    0.9685   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -2.8331   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -3.7728   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -3.8666   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    1.2533    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -1.2288    3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    2.2803   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    2.8510   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -0.7570   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.0557   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    2.2770    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.8705   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.9168   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -2.6109    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    1.7219    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778    0.3023   -2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -2.9076   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -4.5809    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -4.7453   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    0.2451    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    1.9714    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    1.3876   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -1.9690    3.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -0.5996    4.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -1.7619    4.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    0.7122   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7646   -2.0097   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 53  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  2  0  0  0  0
  8 16  1  0  0  0  0
  8 24  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 27  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 20 26  2  0  0  0  0
 20 38  1  0  0  0  0
 21 28  1  0  0  0  0
 21 39  1  0  0  0  0
 22 29  2  0  0  0  0
 22 40  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 28 30  2  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07127

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(=NO1)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C1=NOC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)

> <INCHI_KEY>
SXDBFKLPNPUPRI-UHFFFAOYSA-N

> <FORMULA>
C21H21N5O5S

> <MOLECULAR_WEIGHT>
455.487

> <EXACT_MASS>
455.126339497

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999999987714695

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47904053261898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.1973784081545644

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.55663221414907

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6112314042082296

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0194517512673271

> <JCHEM_POLAR_SURFACE_AREA>
144.24

> <JCHEM_REFRACTIVITY>
128.0632

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-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-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID (DB07127)

Structure for {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID (DB07127)