3D structure for N-[Tosyl-D-Prolinyl]Amino-Ethanethiol (DB03818)

445503
  -OEChem-10051720223D

41 42  0     1  0  0  0  0  0999 V2000
   -0.4093   -0.1943    1.6240 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    3.1550    0.1675 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    0.9942    1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.9665    2.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -1.5150    0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -1.2286    0.5019 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.1278    0.3942   -1.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -0.6159   -0.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6029   -1.5036   -1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -2.8402   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -2.4289    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.6503   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469    0.2792    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.4784    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    1.3996   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    0.6000   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.1044    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    1.7739   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    1.0218   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    1.4854    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    1.4227   -1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    0.4103   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -1.5959   -2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.0997   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -3.4636   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -3.3987   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -2.2184   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -3.2207    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    1.0587   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -1.3559    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    2.0047   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.3760   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    1.0351   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -0.6988    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    2.6533   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    1.0459    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    1.5788    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093    0.9413   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    1.1367   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493    2.5083   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    3.6328    1.3188 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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 41  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03818

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1

> <INCHI_KEY>
NWUYDTGYTUQMDG-CYBMUJFWSA-N

> <FORMULA>
C14H20N2O3S2

> <MOLECULAR_WEIGHT>
328.45

> <EXACT_MASS>
328.091533896

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000847646916398607

> <JCHEM_AVERAGE_POLARIZABILITY>
34.26991786679401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(4-methylbenzenesulfonyl)-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.4578805449999992

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.992161016081418

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.07142193902233

> <JCHEM_PKA_STRONGEST_BASIC>
-4.306952715155069

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
85.61519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-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-[Tosyl-D-Prolinyl]Amino-Ethanethiol (DB03818)

Structure for N-[Tosyl-D-Prolinyl]Amino-Ethanethiol (DB03818)