3D structure for N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE (DB07270)

6102822
  -OEChem-10051720593D

45 48  0     0  0  0  0  0  0999 V2000
   -4.7742   -1.7794    0.0547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    2.6019    2.7666 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    0.2451   -1.7553 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -0.3624   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -3.3247    1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    1.3462   -2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924    0.1346   -2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -1.2104   -2.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -2.5621   -0.9523 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    4.2892    1.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -0.3389   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -0.9482   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -2.2938   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    1.0668   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -1.1790    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -1.3924   -1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -3.1220    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -2.5430    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    0.3242    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.9953    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    1.5134   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    3.3570    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    2.8752   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904   -0.5529    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    1.2995    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203    3.7969   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    1.3993    2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -0.4531    2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.5229    2.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -4.7052    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048   -0.7699    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -4.1670    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -2.0724   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    1.6557    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.8089   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    1.9898    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    3.2178   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    4.8554   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -1.1283    2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    0.5886    3.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    3.9714    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    5.2768    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674   -5.1750    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -5.2083    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -4.8465    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 22  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 23 37  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 36  1  0  0  0  0
 26 38  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07270

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=N2)C(=C1)C1=CC(N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)

> <INCHI_KEY>
GAYYMURZGLJDCT-UHFFFAOYSA-N

> <FORMULA>
C20H15Cl2N3O4S

> <MOLECULAR_WEIGHT>
464.322

> <EXACT_MASS>
463.016032087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7255623054021864

> <JCHEM_AVERAGE_POLARIZABILITY>
43.650071092466995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.360498190666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.577315868537151

> <JCHEM_PKA_STRONGEST_BASIC>
3.6435354111959093

> <JCHEM_POLAR_SURFACE_AREA>
107.45

> <JCHEM_REFRACTIVITY>
114.93799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-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 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE (DB07270)

Structure for N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE (DB07270)