LS2
  Mrv0541 02241213522D          

 27 30  0  0  0  0            999 V2000
   -1.2371   -3.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -4.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -4.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -1.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -1.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -1.9646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -3.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -0.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    2.8773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    3.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    3.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    3.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08123

> <DATABASE_NAME>
drugbank

> <SMILES>
CNS(=O)(=O)CC1=CC=C(N\N=C2/C(=O)NC3=C2C2=C(C=C3)N=CS2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)

> <INCHI_KEY>
GEWPSTLKJDIUHW-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O3S2

> <MOLECULAR_WEIGHT>
401.463

> <EXACT_MASS>
401.061630751

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004287716447578186

> <JCHEM_AVERAGE_POLARIZABILITY>
40.11858717064573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-(4-{2-[(8Z)-7-oxo-6H,7H,8H-[1,3]thiazolo[5,4-e]indol-8-ylidene]hydrazin-1-yl}phenyl)methanesulfonamide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.7984771706666662

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.29860264231395

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.378185714816619

> <JCHEM_PKA_STRONGEST_BASIC>
1.5719417769828377

> <JCHEM_POLAR_SURFACE_AREA>
112.54999999999998

> <JCHEM_REFRACTIVITY>
104.9254

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08123

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-methyl-{4-[2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide

$$$$