2-[(4-phenylphenyl)methylamino]-1,2-benzothiazol-3-one
Inhibitor information
- CovInDB Inhibitor
- CI004635
- Name
- 2-[(4-phenylphenyl)methylamino]-1,2-benzothiazol-3-one
- Molecular Formula
- C20H16N2OS
- Molecular Weight
- 332.1 g/mol
- Structure
-
- IUPAC Name
- 2-[(4-phenylphenyl)methylamino]-1,2-benzothiazol-3-one
- InChI
- InChI=1S/C20H16N2OS/c23-20-18-8-4-5-9-19(18)24-22(20)21-14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-13,21H,14H2
- InChI Key
- BYSVIEOCSRECGJ-UHFFFAOYSA-N
- Canonical SMILES
- O=c1c2ccccc2sn1NCc1ccc(-c2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
332.1 g/mol
Computed by RDKit
- logP
-
3.85
Computed by ALOGPS
- logS
-
-5.09
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
34.03 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.