3D structure for N-methyl-{4-[2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide (DB08123)

5288709
  -OEChem-10051721153D

42 45  0     0  0  0  0  0  0999 V2000
   -5.9744   -1.0030    0.0011 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -2.4835    0.7565 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722   -2.2754   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2060   -0.3521    1.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    3.0537    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    0.3176    0.8748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.0570    1.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    2.4419   -0.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766   -1.1460   -0.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087   -2.6513   -0.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624    0.2243    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    0.7859    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    1.2980   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382    0.1431   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -1.0676    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    0.3823   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832   -1.3561   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    0.8307    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    0.9501   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.2253   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -0.4226   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    1.4112    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -0.3210   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.1988   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    1.6348    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145   -3.3441    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5195   -0.1344   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    1.0698   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780   -0.2831   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -0.6609    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    1.7314   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -1.2266   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    2.0463    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255   -0.5753   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    1.7948    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261   -0.8416   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    2.4404    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4559   -1.5056   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994   -4.4010    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2523    0.8085   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6744    0.0199    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4609   -0.4871   -0.9859 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  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 27  1  0  0  0  0
  9 38  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 22 25  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08123

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNS(=O)(=O)CC1=CC=C(N\N=C2/C(=O)NC3=C2C2=C(C=C3)N=CS2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)

> <INCHI_KEY>
GEWPSTLKJDIUHW-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O3S2

> <MOLECULAR_WEIGHT>
401.463

> <EXACT_MASS>
401.061630751

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004287716447578186

> <JCHEM_AVERAGE_POLARIZABILITY>
40.11858717064573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-(4-{2-[(8Z)-7-oxo-6H,7H,8H-[1,3]thiazolo[5,4-e]indol-8-ylidene]hydrazin-1-yl}phenyl)methanesulfonamide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.7984771706666662

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.29860264231395

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.378185714816619

> <JCHEM_PKA_STRONGEST_BASIC>
1.5719417769828377

> <JCHEM_POLAR_SURFACE_AREA>
112.54999999999998

> <JCHEM_REFRACTIVITY>
104.9254

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-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-methyl-{4-[2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide (DB08123)

Structure for N-methyl-{4-[2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide (DB08123)