MC-3265

MC-3265

Name
Unique ID MC-3265
Original ID BAS_51654632 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey QPZFDBZSOSWKKH-UHFFFAOYSA-N
Isomeric SMILES COC(=O)c1sccc1S(=O)(=O)N1CCCCN(C)C(=O)c2ccccc2OC2CCCCC21
SMILES (Ring) C1CCNCCOCCCNC1
Permeability
Assay PAMPA
Endpoint Log Peff
Value -4.931
Unit
Standardized Value -4.93
Molecule Descriptors
MW (Da) 506.65 NRotB 3
HBA 7 Kier Index (Φ) 7.59
HBD 0 AR 0.25
cLogP 3.78 Fsp3 0.50
TPSA (Å2) 93.22 MRS 12
Unique ID: ID for each unique molecule in this dataset; Original ID: The name or ID in original source; Standaridized value: Logarithmic values for permeability values (unit 10-6 cm/s), original data with sign '<' or '>' were removed during data standardization
Abbreviations: MW (Da): Molecular Weight; HBA: Hydrogen bond acceptor; HBD: Hydrogen bond donor; cLogP: Calculated lipophilicity; TPSA: Topological polar surface area; NRotB: Number of rotatable bonds; Φ: Kier flexibility Index: Fsp3: fraction of sp3 carbon atoms; MRS: macrocyclic ring size; AR: Amide ratio;

Back to Browse