3D structure for 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE (DB07791)

24901723
  -OEChem-10051721093D

47 50  0     0  0  0  0  0  0999 V2000
   -5.0673   -0.9381   -0.5978 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2790   -0.2087   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -1.5390   -1.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -1.4246    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614   -2.1187   -1.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    1.1919   -0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    3.4992    0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    2.6467    0.1654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994   -2.1508    0.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -1.4810    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -2.1206    2.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.6336    2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.3047   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -2.4888   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897   -0.7583   -1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    1.0257   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -3.8707   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    2.0341   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    2.4356    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    3.2622    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    1.7962   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    0.1140   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    2.0197    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    0.7315   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    1.1788    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -0.1096   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -1.7880    1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -1.6277    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -2.4752    2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -2.6963    3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.2084    3.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -0.0241    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034   -0.1792   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -4.0407    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -4.0993    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -4.5851   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    1.8874   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    4.1151    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    3.5596    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    2.8449    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    0.5451   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    1.3694    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -0.9313   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -2.9935    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017   -0.9698    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.5123    2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -2.6559    2.5994 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  9  1  0  0  0  0
  1 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 39  1  0  0  0  0
  9 27  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07791

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C2CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19H,5-6H2,1-2H3,(H,20,22,23)

> <INCHI_KEY>
MZWCVBFANHIPTJ-UHFFFAOYSA-N

> <FORMULA>
C18H20N6O2S

> <MOLECULAR_WEIGHT>
384.455

> <EXACT_MASS>
384.136844604

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08952443280190192

> <JCHEM_AVERAGE_POLARIZABILITY>
39.88374327373549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(1-cyclopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}-N-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.6450662100000004

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.580935109308587

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.62713725840448

> <JCHEM_PKA_STRONGEST_BASIC>
5.99383507995165

> <JCHEM_POLAR_SURFACE_AREA>
101.8

> <JCHEM_REFRACTIVITY>
102.35419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE (DB07791)

Structure for 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE (DB07791)