Mrv1652310201622532D          

 27 29  0  0  0  0            999 V2000
    2.7512   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -6.2812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -6.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -5.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -6.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -7.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -6.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -6.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -7.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -7.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -7.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -6.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -6.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -7.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -7.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -7.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -6.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -6.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -5.2416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -4.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -6.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -4.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11844

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(=O)CC1=CC=C(C=C1)C1=CC=CC=N1)C1=NC(C)=C(S1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)

> <INCHI_KEY>
IVZKZONQVYTCKC-UHFFFAOYSA-N

> <FORMULA>
C18H18N4O3S2

> <MOLECULAR_WEIGHT>
402.49

> <EXACT_MASS>
402.082032804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
41.27159899157975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.9712050279999997

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.57515047105046

> <JCHEM_PKA_STRONGEST_BASIC>
4.4246896284708574

> <JCHEM_POLAR_SURFACE_AREA>
106.25

> <JCHEM_REFRACTIVITY>
101.95709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-[4-(pyridin-2-yl)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11844

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pritelivir

> <SYNONYMS>
Pritelivir

$$$$