Mrv1572004221604412D          

 13 12  0  0  0  0            999 V2000
    0.7740   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    2.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.3406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018232

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NCC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2S.ClH/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5,8H2,(H2,9,10,11);1H

> <INCHI_KEY>
SIACJRVYIPXFKS-UHFFFAOYSA-N

> <FORMULA>
C7H11ClN2O2S

> <MOLECULAR_WEIGHT>
222.69

> <EXACT_MASS>
222.0229765

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.233605962988293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)benzene-1-sulfonamide hydrochloride

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.5174302431445267

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.249408572924686

> <JCHEM_PKA_STRONGEST_BASIC>
9.04448489293488

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
46.6893

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emilene hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mafenide hydrochloride

> <CAS>
138-37-4

$$$$