Mrv1909 01272020262D          

 28 30  0  0  0  0            999 V2000
    3.1564    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    0.0553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9189   -0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.6592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    0.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.6592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561    0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
  9 12  1  0  0  0  0
  3  9  1  0  0  0  0
  8 25  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  1  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  7 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05100

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)C1=CC=C(OC2=CC=NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1

> <INCHI_KEY>
YKPYIPVDTNNYCN-INIZCTEOSA-N

> <FORMULA>
C18H21N3O5S2

> <MOLECULAR_WEIGHT>
423.506

> <EXACT_MASS>
423.092262177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001818940095288

> <JCHEM_AVERAGE_POLARIZABILITY>
41.18989003013938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-N-hydroxy-2,2-dimethyl-4-[4-(pyridin-4-yloxy)benzenesulfonyl]thiomorpholine-3-carboxamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.195720718666666

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.726376097469576

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.700281538423186

> <JCHEM_PKA_STRONGEST_BASIC>
5.9405372665641245

> <JCHEM_POLAR_SURFACE_AREA>
108.83000000000001

> <JCHEM_REFRACTIVITY>
105.87140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05100

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Prinomastat

> <SYNONYMS>
Prinomastat; Prinomastatum

$$$$