UCSF

ZINC04171454

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2005 17 Yes

Popular Name: 8-(2-pyridylmethylsulfanyl)-2,7,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene 8-(2-pyridylmethylsulfanyl)-2,7,…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 5.67 -13.88 1 4 0 54 242.307 3 ↓
Mid Mid (pH 6-8) 1.87 5.22 -47.62 0 4 -1 53 241.299 3 ↓
Lo Low (pH 4.5-6) 1.87 5.97 -49.96 2 4 1 56 243.315 3 ↓
Lo Low (pH 4.5-6) 1.87 5.98 -37.05 2 4 1 56 243.315 3 ↓
Lo Low (pH 4.5-6) 1.87 6.25 -83.89 3 4 2 57 244.323 3 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.