Mrv1652310201623492D          

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    3.0065   -2.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0792   -3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7175   -3.8652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12284

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=NC=C(SCCN2CCCC2)S1)[C@@]1(C[C@H]1C1CCCCC1)C1=CC=C(C=C1)S(=O)(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1

> <INCHI_KEY>
QIIVJLHCZUTGSD-CUBQBAPOSA-N

> <FORMULA>
C28H37N3O3S3

> <MOLECULAR_WEIGHT>
559.8

> <EXACT_MASS>
559.199705585

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.93139980555158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-2-cyclohexyl-1-[4-(cyclopropanesulfonyl)phenyl]-N-(5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-thiazol-2-yl)cyclopropane-1-carboxamide

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
5.481421604999999

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.667359102036443

> <JCHEM_PKA_STRONGEST_BASIC>
7.999480189952226

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
152.02779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-cyclohexyl-1-[4-(cyclopropanesulfonyl)phenyl]-N-(5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-thiazol-2-yl)cyclopropane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12284

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-2608204

$$$$