3D structure for 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE (DB04601)

4369413
  -OEChem-10051720383D

40 42  0     1  0  0  0  0  0999 V2000
    5.2306   -1.0458   -0.3938 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    0.4066   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -1.9893   -1.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -1.3388    0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121    1.0814    0.6131 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1897    2.2140   -0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    3.9574   -0.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    3.8140   -1.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.7469   -1.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -5.2492   -0.6125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    1.3458    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    1.0955    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -0.2334    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    2.1309    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -0.1683    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -1.1844    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -0.5829   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    1.8983   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -0.4009    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    0.6324    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    2.9785    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.7533   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -2.4848    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -1.8832   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -2.8342   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -4.1662   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    0.7919    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    2.3939    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    3.1234    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -0.9801    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -0.9580    2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    0.1304   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    2.7075   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -1.4048    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    2.7976    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    2.3591   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -3.2138    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933   -2.1411   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862   -0.1233   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -0.5637   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 26  3  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 23  1  0  0  0  0
 16 31  1  0  0  0  0
 17 24  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04601

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)OC1=CC=C(CN(N2C=NN=C2)C2=CC=C(C=C2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)

> <INCHI_KEY>
WEXGHQDVDVWOIU-UHFFFAOYSA-N

> <FORMULA>
C16H14N6O3S

> <MOLECULAR_WEIGHT>
370.386

> <EXACT_MASS>
370.084809034

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00010854553709729649

> <JCHEM_AVERAGE_POLARIZABILITY>
35.736422766454794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.6011347409999999

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.790622492888001

> <JCHEM_PKA_STRONGEST_BASIC>
2.750392655950902

> <JCHEM_POLAR_SURFACE_AREA>
127.13

> <JCHEM_REFRACTIVITY>
107.96790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-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 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE (DB04601)

Structure for 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE (DB04601)