FRT
  Mrv0541 02241213392D          

 30 32  0  0  0  0            999 V2000
   -1.5062   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062    0.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    0.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    3.5118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    3.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    3.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -1.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -0.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -2.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538    4.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    2.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  2  0  0  0  0
 14 30  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07790

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)

> <INCHI_KEY>
LDXLQEXLXZCYSR-UHFFFAOYSA-N

> <FORMULA>
C20H26N6O3S

> <MOLECULAR_WEIGHT>
430.524

> <EXACT_MASS>
430.178709418

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09151280554709854

> <JCHEM_AVERAGE_POLARIZABILITY>
46.877800738363135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.905909144333334

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.575928167382266

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.610474521192875

> <JCHEM_PKA_STRONGEST_BASIC>
6.004350653104507

> <JCHEM_POLAR_SURFACE_AREA>
111.03

> <JCHEM_REFRACTIVITY>
115.3539

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE

$$$$