3D structure for [2-(5-Mercapto-[1,3,4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester (DB07987)

449412
  -OEChem-11191918183D

46 48  0     1  0  0  0  0  0999 V2000
   -2.8554   -1.4279    1.3559 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7842   -1.9936    0.7479 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    2.3262    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -2.8755   -1.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749    1.4353   -1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    0.6068    0.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -1.8107    0.4806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -2.7118   -0.7818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473   -2.7465   -0.6936 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -0.4390   -0.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0247   -1.8173    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.1849    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    0.6402   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -0.7757    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -2.2278   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    1.4526   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    0.8743   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845   -0.5414    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.2836    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    3.2714   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    2.6845   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -2.0548    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    1.9393   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    2.8834    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    1.3935   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715    2.3374    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    1.5924   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -2.1141    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.4182   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -2.5957    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -1.8436    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    0.7360    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    1.1080   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137   -1.4081    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504    1.5173   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045   -0.9975    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388    0.4670    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.2725    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    4.1750    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    3.5862   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    1.7862   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    3.4600    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    0.8169   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.4930    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    1.1765   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719   -1.2614    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  2 46  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07987

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@H](CC(=O)N([H])C1=NN([H])C(=S)S1)C1=CC=CC=C1)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1

> <INCHI_KEY>
AWAKNMKLVLWIIQ-OAHLLOKOSA-N

> <FORMULA>
C19H18N4O3S2

> <MOLECULAR_WEIGHT>
414.501

> <EXACT_MASS>
414.082031842

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.905779220730075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1R)-1-phenyl-2-[(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
4.0553974283333325

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.290653561796844

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2352953455952544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.754260736437131

> <JCHEM_POLAR_SURFACE_AREA>
91.82000000000001

> <JCHEM_REFRACTIVITY>
111.91450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for [2-(5-Mercapto-[1,3,4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester (DB07987)

Structure for [2-(5-Mercapto-[1,3,4]thiadiazol-2-ylcarbamoyl)-1-phenyl-ethyl]-carbamic acid benzyl ester (DB07987)