Mrv1652310201622542D          

 34 35  0  0  1  0            999 V2000
   -3.9970    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    1.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.0026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -0.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    0.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -0.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.0572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8515   -1.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -2.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.5422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -2.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -4.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -3.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -4.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361   -1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -0.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 11 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11861

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNCCS(=O)(=O)NC[C@]1(SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1

> <INCHI_KEY>
YVAFBXLHPINSIK-QHCPKHFHSA-N

> <FORMULA>
C23H37N5O4S2

> <MOLECULAR_WEIGHT>
511.7

> <EXACT_MASS>
511.228697039

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.361468966912334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(5R)-4-(2,2-dimethylpropanoyl)-5-{[2-(ethylamino)ethanesulfonamido]methyl}-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.436510609127539

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.602763698675052

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.351905608505616

> <JCHEM_PKA_STRONGEST_BASIC>
9.199398352616695

> <JCHEM_POLAR_SURFACE_AREA>
119.97

> <JCHEM_REFRACTIVITY>
135.40339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5R)-4-(2,2-dimethylpropanoyl)-5-{[2-(ethylamino)ethanesulfonamido]methyl}-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11861

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Litronesib

> <SYNONYMS>
Litronesib

$$$$