Mrv0541 05061310322D          

 16 18  0  0  0  0            999 V2000
   -1.1544    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031926

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)C1=NCC2=C(NC3=CC=CC=C23)S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2OS2/c1-16(14)11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3

> <INCHI_KEY>
YUXKTUVIOWXKPA-UHFFFAOYSA-N

> <FORMULA>
C11H10N2OS2

> <MOLECULAR_WEIGHT>
250.34

> <EXACT_MASS>
250.023454332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.942574175989137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methanesulfinyl-4H,9H-[1,3]thiazino[6,5-b]indole

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.7410562233333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.102228333224582

> <JCHEM_PKA_STRONGEST_BASIC>
1.3009752709578304

> <JCHEM_POLAR_SURFACE_AREA>
45.22

> <JCHEM_REFRACTIVITY>
69.0039

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methanesulfinyl-4H,9H-[1,3]thiazino[6,5-b]indole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclobrassinin sulfoxide

> <CAS>
128722-96-3

$$$$