Mrv1718007041811242D          

 16 18  0  0  0  0            999 V2000
    2.5867    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    1.3266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    0.6592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14202

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CN(CCO1)SC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2

> <INCHI_KEY>
MHKLKWCYGIBEQF-UHFFFAOYSA-N

> <FORMULA>
C11H12N2OS2

> <MOLECULAR_WEIGHT>
252.35

> <EXACT_MASS>
252.039105362

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.488551584567013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.5417229553333334

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.3237247970399455

> <JCHEM_POLAR_SURFACE_AREA>
25.360000000000003

> <JCHEM_REFRACTIVITY>
64.74199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14202

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Morpholinylmercaptobenzothiazole

> <SYNONYMS>
2-(4-Morpholino)thiobenzothiazole; 2-Benzothiazolylsulfenylmorpholine; 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine; MBS; Morpholinylmercapto-benzo-thiazole; N-(oxydiethylene)benzothiazole-2-sulfenamide; N-Oxydiethylene-2-benzothiazole sulfenamide

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

> <INTERNATIONAL_BRANDS>
Accel NS; Meramid M; Sulfenamide M

$$$$