3D structure for N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide (DB07175)

25138203
  -OEChem-10051720573D

43 45  0     0  0  0  0  0  0999 V2000
    2.1205    2.5455   -0.6965 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    3.5417   -1.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    2.0812   -0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    1.2215   -1.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -2.7422    0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -3.3514   -0.8731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -1.8007   -0.8319 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    0.0199   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -0.3659    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -1.9464    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -0.7703   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -1.5419    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -2.3320    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601    0.4626    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.4320   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -0.9287   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -1.1922    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    3.1917    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.3344    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.5254   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757    0.3616    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -2.9754   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    2.7435   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    1.5796    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    2.7706    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -0.4787   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    1.4659   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -1.8561    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -3.2457    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -3.7307    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    0.7097   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    1.3795    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -0.0791    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -0.4743    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    4.1080    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    2.4652    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    3.4251    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    1.5241   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -0.5560    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -3.6946   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    3.6704   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514    1.6010    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083    3.7189    1.0577 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  4  1  0  0  0  0
  1 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  2  0  0  0  0
  6 22  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07175

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(NC2=CC(=NC=N2)C2=CC=CC=C2)C=C1NS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)

> <INCHI_KEY>
CXQRKICWSCAUGW-UHFFFAOYSA-N

> <FORMULA>
C18H18N4O2S

> <MOLECULAR_WEIGHT>
354.426

> <EXACT_MASS>
354.11504653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009599871370096583

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74669761319726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.0037550206666674

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.07742971179355

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20937268523238

> <JCHEM_PKA_STRONGEST_BASIC>
4.036436481600927

> <JCHEM_POLAR_SURFACE_AREA>
83.97999999999999

> <JCHEM_REFRACTIVITY>
98.01059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-03 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 N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide (DB07175)

Structure for N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide (DB07175)