Mrv0541 05041402562D          

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M  END
> <DATABASE_ID>
DB02449

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CNC2=CC=CC=C12)(NS(=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m0/s1

> <INCHI_KEY>
ULOTXPTWJAUGGE-MHZLTWQESA-N

> <FORMULA>
C28H29N3O4S

> <MOLECULAR_WEIGHT>
503.613

> <EXACT_MASS>
503.187877121

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995953314420819

> <JCHEM_AVERAGE_POLARIZABILITY>
54.12991893975702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(1H-indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.429289139868752

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.884324329647658

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674523588636443

> <JCHEM_PKA_STRONGEST_BASIC>
3.6885522835562448

> <JCHEM_POLAR_SURFACE_AREA>
102.5

> <JCHEM_REFRACTIVITY>
140.6108

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02449

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01260

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid

$$$$