3D structure for 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID (DB04800)

5327154
  -OEChem-10051720423D

28 29  0     0  0  0  0  0  0999 V2000
    3.4822    1.0438    0.1934 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    0.8154    1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.2794   -0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195    0.8777    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.8025   -0.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -1.7662   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.2869   -0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -0.5839   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.4707   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    0.3120   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686   -0.0083   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -3.0646   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    1.1068   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -0.6741    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    1.5562   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679   -0.2247    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    0.8905    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.3774   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -1.1216   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -2.9724    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -3.8502    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -3.2913   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    1.6407   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -1.5408    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474    2.4231   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569   -0.7417    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    1.2403    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588   -0.0488    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04800

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=C(C=C1NS(O)(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)

> <INCHI_KEY>
OTZLVSGSRPNRFT-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O3S

> <MOLECULAR_WEIGHT>
253.278

> <EXACT_MASS>
253.052111923

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998204596402808

> <JCHEM_AVERAGE_POLARIZABILITY>
24.74645988436346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-1.050099639422103

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.260926223058934

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.805105127543114

> <JCHEM_PKA_STRONGEST_BASIC>
3.255581636698722

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
72.90140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 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 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID (DB04800)

Structure for 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID (DB04800)