3D structure for N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide (DB02350)

5288814
  -OEChem-10051719533D

46 47  0     1  0  0  0  0  0999 V2000
   -0.0284    1.4895    0.2799 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -2.7675    0.9619 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    2.4282   -0.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    1.8828    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    0.6229   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    2.7360   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910   -0.4699    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    0.0447   -0.1108 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5872    1.8380    0.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -1.5594    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -0.1043    0.4057 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4580   -0.5960   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -1.8932   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -3.0514   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -2.0507   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -1.6155    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    0.8095   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946    0.9022    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    0.9383   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    0.4164    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    0.4748   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -0.0468    1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -0.0180    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.4108   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.2593    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -0.7812   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    0.0638   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -1.7360   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -2.2122   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -3.9167   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -3.3608   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   -1.4960   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -3.1026   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -1.9732   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.9229    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -1.3372    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -2.6158    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    2.0606    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    1.3305   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    0.3780    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    0.5289   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -0.4312    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    3.5721    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4341    0.6219   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3090   -0.8102   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476   -1.0478   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 43  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02350

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(N(CCCSC1(C)C)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1

> <INCHI_KEY>
CYYCSKFJEOSZTF-CYBMUJFWSA-N

> <FORMULA>
C15H22N2O5S2

> <MOLECULAR_WEIGHT>
374.476

> <EXACT_MASS>
374.097013204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01958307240034992

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73521604489191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-N-hydroxy-4-(4-methoxybenzenesulfonyl)-2,2-dimethyl-1,4-thiazepane-3-carboxamide

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.9713018959999993

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.726393962754777

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.699529975738702

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849659258333791

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
92.96209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-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 N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide (DB02350)

Structure for N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide (DB02350)