3D structure for N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide (DB03844)

4288
  -OEChem-10051720233D

34 35  0     0  0  0  0  0  0999 V2000
   -5.3785    0.4407   -0.4581 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    2.4640    0.8988 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -2.1588   -0.1352 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -2.1140    0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -0.7709   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9344    1.2195    0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.1115    1.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    1.4703   -1.8034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -0.0574    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -0.6055    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242    0.0381   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    0.1491    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -0.9411    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -1.3980   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    0.5088    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -1.0761   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.8305    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    1.4199    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -0.9326   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    1.6116   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -0.7409   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    0.5312   -1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -1.0544    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.6628    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    1.0651    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -2.2668   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    1.1351    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -1.7027   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    1.7025    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    2.6022   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -1.5822   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    0.6805   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    1.1128   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    2.4719   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F2N2O3S/c15-12-2-1-3-13(16)11(12)8-18-14(19)9-4-6-10(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
ZFNCKGXGCCDDFN-UHFFFAOYSA-N

> <FORMULA>
C14H12F2N2O3S

> <MOLECULAR_WEIGHT>
326.318

> <EXACT_MASS>
326.05366936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001122171330556294

> <JCHEM_AVERAGE_POLARIZABILITY>
29.919540696133197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,6-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.6634699356666665

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.2415738038144

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949473366331544

> <JCHEM_PKA_STRONGEST_BASIC>
-1.275082647217414

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-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-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide (DB03844)

Structure for N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide (DB03844)