Mrv1718003271813432D          

 30 33  0  0  0  0            999 V2000
    4.7842   -0.8901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -2.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -1.7152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -2.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -1.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -1.0006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5116   -0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -0.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    0.2281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1044   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    1.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    1.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  8  2  2  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
 10  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  0  0  0  0
 30 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07848

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N1CC[C@H](NS(=O)(=O)C2=CC3=C(N2)C=CC(Cl)=C3)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3/t12-,16-/m0/s1

> <INCHI_KEY>
BHNMMFGOJRIAEZ-LRDDRELGSA-N

> <FORMULA>
C19H23ClN4O5S

> <MOLECULAR_WEIGHT>
454.928

> <EXACT_MASS>
454.107768263

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87012660649621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.2824908553333345

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.396650441530234

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.624328295878975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148458415758664

> <JCHEM_POLAR_SURFACE_AREA>
111.81

> <JCHEM_REFRACTIVITY>
109.86769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-indole-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Chloro-N-{(3S)-1-[(2S)-1-(4-morpholinyl)-1-oxo-2-propanyl]-2-oxo-3-pyrrolidinyl}-1H-indole-2-sulfonamide

$$$$