3D structure for 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE (DB08593)

4369452
  -OEChem-10051721233D

22 23  0     1  0  0  0  0  0999 V2000
   -1.2515    1.2575   -0.1888 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    2.3222    0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    1.4676   -1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -1.6480    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -0.1565    0.3820 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7701    0.4992   -0.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -1.3921    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -0.1981    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -0.9125    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -0.5508   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    0.1130    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.5921   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    0.0716    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -0.2810   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -2.0757    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -1.8812   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    0.9938   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749   -0.7937   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.3889    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -0.8659   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    0.3140    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -0.3130   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08593

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CN(C2=CC=CC=C2)S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)

> <INCHI_KEY>
LDCZCUKQWRZSDT-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O3S

> <MOLECULAR_WEIGHT>
212.226

> <EXACT_MASS>
212.025562822

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994045765570485

> <JCHEM_AVERAGE_POLARIZABILITY>
19.358447135091456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-1lambda6,2,5-thiadiazolidine-1,1,3-trione

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.19605600899999998

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.864368200910773

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7849452843616107

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
49.4194

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE (DB08593)

Structure for 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE (DB08593)