3D structure for 3-{[4-([amino(imino)methyl]aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1H-indole (DB08126)

5288712
  -OEChem-10051721153D

40 42  0     0  0  0  0  0  0999 V2000
   -4.8451    0.0946    0.7108 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -2.7406   -0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    1.3133    1.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315   -1.1484    1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -1.5138   -0.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -0.9622    0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684    0.3988   -0.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    0.9511   -2.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5497    0.7305   -0.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    0.6028   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   -0.3332   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -0.1661   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -1.7078   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -0.0807    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    1.9678    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    0.3861   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.7127    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.2160    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    2.5479    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.7646   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.7632    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.5876    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -1.5153    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248    0.8355    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    0.6796   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -2.2434   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    0.9489    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5818    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166   -0.2183   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.9318   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    3.6193    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100    2.2410   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -2.7806   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.4460    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -2.3491    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    1.8559    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    0.9504   -3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1551    1.1603   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5194    0.9492   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234    0.5577    0.9078 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  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 25  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08126

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NS(=O)(=O)C1=CC=C(N\C=C2/C(=O)NC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-

> <INCHI_KEY>
DMCRNUMVSATRTP-LCYFTJDESA-N

> <FORMULA>
C16H15N5O3S

> <MOLECULAR_WEIGHT>
357.387

> <EXACT_MASS>
357.089560061

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09153737988541621

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03680606535934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzenesulfonyl]guanidine

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.8369023179999997

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.248303582720043

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.304614360278809

> <JCHEM_PKA_STRONGEST_BASIC>
6.006211319589833

> <JCHEM_POLAR_SURFACE_AREA>
137.17000000000002

> <JCHEM_REFRACTIVITY>
106.92559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-02 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 3-{[4-([amino(imino)methyl]aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1H-indole (DB08126)

Structure for 3-{[4-([amino(imino)methyl]aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1H-indole (DB08126)