246
  Mrv1909 02042018432D          

 30 33  0  0  0  0            999 V2000
    5.8073    3.0921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0379    2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    0.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    2.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -3.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -1.4048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198   -0.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 12 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02996

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)C1=CC=CC=C1C(=O)N1CCN(CCC2=C(Cl)C=C3NC(=O)CC3=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClN4O3S/c22-17-13-18-15(12-20(27)24-18)11-14(17)5-6-25-7-9-26(10-8-25)21(28)16-3-1-2-4-19(16)30(23)29/h1-4,11,13H,5-10,12,23H2,(H,24,27)

> <INCHI_KEY>
ZIHDKWMBAAMZOY-UHFFFAOYSA-N

> <FORMULA>
C21H23ClN4O3S

> <MOLECULAR_WEIGHT>
446.95

> <EXACT_MASS>
446.1179395

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1267102879393964

> <JCHEM_AVERAGE_POLARIZABILITY>
46.79009708434592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[2-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]piperazine-1-carbonyl}benzene-1-sulfinamide

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.2225897416666665

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.475127558807042

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183601254925666

> <JCHEM_PKA_STRONGEST_BASIC>
6.161680184881971

> <JCHEM_POLAR_SURFACE_AREA>
95.74

> <JCHEM_REFRACTIVITY>
121.3607

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02996

> <NAME>
dihydro-ziprasidone-sulfone

$$$$