894
  Mrv0541 02241213192D          

 30 32  0  0  0  0            999 V2000
   -5.8261   -3.2134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -3.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -4.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891   -4.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -4.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -3.3963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -2.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -3.3963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -2.6819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9247   -1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -3.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -1.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.4531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8240   -1.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -0.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -0.2971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -3.4434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -2.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -2.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  6  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 30  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07277

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)CCC2=CC=C(Cl)S2)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1

> <INCHI_KEY>
IAUZEBLXCOCAFL-JSGCOSHPSA-N

> <FORMULA>
C17H24ClN3O5S2

> <MOLECULAR_WEIGHT>
449.973

> <EXACT_MASS>
449.08458998

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005984866662806561

> <JCHEM_AVERAGE_POLARIZABILITY>
45.10082120452988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethane-1-sulfonamide

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.22411263666666634

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.964728014429305

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.220338519728426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.144551502792615

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
105.03049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07277

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE

$$$$