UCSF

ZINC69139389

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 19th, 2011 19 No

Popular Name: 2-[[(3S)-1,1-dioxothian-3-yl]-methyl-amino]-1-piperazin-1-yl-ethanone 2-[[(3S)-1,1-dioxothian-3-yl]-me…

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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) -1.22 0.53 -53.3 2 6 1 71 290.409 3 ↓
Hi High (pH 8-9.5) -1.22 -1.7 -15.83 1 6 0 70 289.401 3 ↓
Mid Mid (pH 6-8) -1.22 -0.39 -56.67 2 6 1 74 290.409 3 ↓
Mid Mid (pH 6-8) -1.22 1.8 -116.9 3 6 2 75 291.417 3 ↓

Activity (Go SEA)

Rings

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

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