Compound detail

SMILES: C/[NH+]=c1/scc(C)n1/N=C\c1ccc(O)c(O)c1O

Formula: C12H14N3O3S+ | MW: 280.32900000000006

LogP: -0.5318799999999999 | TPSA: 91.95

HBA/HBD: 5/4 | RotB: 2

InChIKey: HXZOSAQONOPWMH-FAZSIYGLSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Phenol Clear highlight

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiazole

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.101220	-
DOCK_BASE_INTER_RANK	-1.142910	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	5.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	8.000000	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	12	-
DOCK_FINAL_RANK	3.005427	-
DOCK_FINAL_RANK	2.026872	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.600059	-
DOCK_MAX_CLASH_OVERLAP	0.610483	-
DOCK_POSE_COUNT	32	-
DOCK_POSE_COUNT	32	-
DOCK_PRE_RANK	1.886382	-
DOCK_PRE_RANK	1.408787	-
DOCK_PRIMARY_POSE_ID	27482	-
DOCK_PRIMARY_POSE_ID	30239	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T13	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T14	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:VAL336	-
DOCK_SCAFFOLD	[NH2+]=c1sccn1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1sccn1N=Cc1ccccc1	-
DOCK_SCORE	-24.335800	-
DOCK_SCORE	-22.761800	-
DOCK_SCORE_INTER	-20.923100	-
DOCK_SCORE_INTER	-21.715200	-
DOCK_SCORE_INTER_KCAL	-4.997399	-
DOCK_SCORE_INTER_KCAL	-5.186589	-
DOCK_SCORE_INTER_NORM	-1.101220	-
DOCK_SCORE_INTER_NORM	-1.142910	-
DOCK_SCORE_INTRA	-3.412630	-
DOCK_SCORE_INTRA	-1.046580	-
DOCK_SCORE_INTRA_KCAL	-0.815093	-
DOCK_SCORE_INTRA_KCAL	-0.249971	-
DOCK_SCORE_INTRA_NORM	-0.179612	-
DOCK_SCORE_INTRA_NORM	-0.055083	-
DOCK_SCORE_KCAL	-5.812508	-
DOCK_SCORE_KCAL	-5.436565	-
DOCK_SCORE_NORM	-1.280830	-
DOCK_SCORE_NORM	-1.197990	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T13_top1000.sdf	-
DOCK_SOURCE_FILE	results_T14_top1000.sdf	-
DOCK_SOURCE_FORMULA	C12H14N3O3S+	-
DOCK_SOURCE_FORMULA	C12H14N3O3S+	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_LOGP	-0.531880	-
DOCK_SOURCE_LOGP	-0.531880	-
DOCK_SOURCE_MW	280.329000	-
DOCK_SOURCE_MW	280.329000	-
DOCK_SOURCE_NAME	Z56891526	-
DOCK_SOURCE_NAME	Z56891526	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_STRAIN_DELTA	30.650745	-
DOCK_STRAIN_DELTA	22.301409	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
EXACT_MASS	280.07503872808996	Da
FORMULA	C12H14N3O3S+	-
HBA	5	-
HBD	4	-
LOGP	-0.5318799999999999	-
MOL_WEIGHT	280.32900000000006	g/mol
QED_SCORE	0.4399847469622188	-
ROTATABLE_BONDS	2	-
TPSA	91.95	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T14	T14	dockmulti_91311c650f2e_T14	32 native pose available	2.026871902667413	-22.7618	5	0.33	-	Best pose
T13	T13	dockmulti_91311c650f2e_T13	32 native pose available	3.005426615928177	-24.3358	12	0.63	-	Best pose

T14 — T14 32 poses · report dockmulti_91311c650f2e_T14

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2218	2.026871902667413	-1.14291	-22.7618	8	8	5	0.33	0.17	0.40	0.40	-	no	geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 22.3	Open pose
2240	2.6603027078915193	-1.13227	-21.2646	10	9	7	0.47	0.33	0.40	0.40	-	no	geometry warning; 4 clashes; 5 protein contact clashes; high strain Δ 27.6	Open pose
2225	2.926559441366489	-0.984292	-18.1629	6	8	5	0.33	0.00	0.20	0.20	-	no	geometry warning; 4 clashes; 5 protein contact clashes; high strain Δ 29.7	Open pose
2244	2.9994837867102038	-1.06455	-18.2589	7	9	7	0.47	0.17	0.20	0.40	-	no	geometry warning; 3 clashes; 9 protein contact clashes; moderate strain Δ 19.6	Open pose
2233	3.0305860436455854	-0.967732	-18.5018	6	10	7	0.47	0.00	0.20	0.20	-	no	geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 23.7	Open pose
2219	3.6736360702498603	-1.23432	-16.3059	8	11	7	0.47	0.17	0.20	0.20	-	no	geometry warning; 4 clashes; 8 protein contact clashes; high strain Δ 34.6	Open pose
2232	3.7109895108672033	-1.38009	-23.3596	8	10	7	0.47	0.17	0.20	0.40	-	no	geometry warning; 4 clashes; 10 protein contact clashes; high strain Δ 27.4	Open pose
2239	3.7301979323386565	-1.16731	-21.1186	10	11	8	0.53	0.33	0.40	0.60	-	no	geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 24.7	Open pose
2224	3.8131917456090445	-1.31688	-21.5211	8	10	7	0.47	0.33	0.40	0.40	-	no	geometry warning; 4 clashes; 8 protein contact clashes; high strain Δ 36.6	Open pose
2241	4.0573841509592175	-0.956382	-19.1841	6	11	5	0.33	0.00	0.20	0.20	-	no	geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 27.5	Open pose
2217	3.8614512475870413	-1.25539	-20.7896	6	9	5	0.33	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 30.8	Open pose
2235	4.061172695494321	-0.908576	-12.0235	5	9	7	0.47	0.17	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 24.0	Open pose
2229	4.184803569541945	-1.2042	-21.0722	5	10	5	0.33	0.00	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 33.7	Open pose
2221	4.518052043509275	-1.38391	-21.9055	7	10	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 31.6	Open pose
2236	4.702686246712027	-0.995458	-20.7366	7	11	8	0.53	0.33	0.60	0.60	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 21.2	Open pose
2222	4.868191230149295	-1.1976	-22.6408	11	9	5	0.33	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 28.5	Open pose
2223	4.915543641676009	-1.44788	-26.1058	7	10	8	0.53	0.33	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 25.7	Open pose
2238	5.40584278815577	-1.03792	-20.3077	9	11	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 23.2	Open pose
2230	5.68916261214194	-1.31052	-24.1428	8	11	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 35.9	Open pose
2215	5.782772674582591	-1.44079	-25.3918	7	10	8	0.53	0.33	0.40	0.40	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 30.7	Open pose
2246	5.823329495083621	-1.36096	-24.4997	10	11	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 34.0	Open pose
2245	6.085644639233802	-0.996695	-16.3884	5	10	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 27.5	Open pose
2234	6.147505467060259	-1.11666	-20.1522	5	10	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.2	Open pose
2227	6.442677896213871	-1.26053	-20.4678	7	12	6	0.40	0.33	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 40.8	Open pose
2226	54.35881857057994	-1.14038	-20.5263	6	10	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash	Open pose
2231	55.099938857539584	-1.30828	-20.4055	6	9	7	0.47	0.17	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
2228	55.66950002303142	-1.13288	-18.9641	7	8	5	0.33	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
2220	55.86528566775287	-1.30055	-22.6264	7	10	7	0.47	0.17	0.20	0.40	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes	Open pose
2242	55.974407454042655	-1.11278	-22.2904	5	11	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes	Open pose
2237	56.43784972685953	-1.08522	-18.4297	8	11	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2216	56.58339452851141	-1.25857	-20.7031	8	11	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2243	56.702632901700554	-1.02299	-16.3893	7	9	5	0.33	0.00	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 3 protein clashes	Open pose

T13 — T13 32 poses · report dockmulti_91311c650f2e_T13

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
2033	3.005426615928177	-1.10122	-24.3358	6	13	12	0.63	0.33	0.43	0.57	-	no	geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 30.7	Open pose
2031	3.439757743207278	-1.23837	-22.0394	7	15	13	0.68	0.33	0.29	0.43	-	no	geometry warning; 4 clashes; 8 protein contact clashes; high strain Δ 29.2	Open pose
2006	3.938484542984906	-1.47514	-23.7311	7	14	13	0.68	0.33	0.43	0.57	-	no	geometry warning; 4 clashes; 8 protein contact clashes; high strain Δ 40.7	Open pose
2009	3.64336835867456	-1.23336	-23.2299	7	14	13	0.68	0.44	0.43	0.57	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 25.8	Open pose
2023	3.8576950139824273	-1.28078	-22.0359	6	14	13	0.68	0.44	0.43	0.57	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 26.2	Open pose
2015	4.045196438237178	-1.26347	-21.3339	7	15	14	0.74	0.56	0.43	0.71	-	yes	excluded; geometry warning; 3 clashes; 1 protein clash; high strain Δ 31.0	Open pose
2035	4.490157721600345	-1.12032	-18.8623	7	14	11	0.58	0.11	0.29	0.29	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 33.8	Open pose
2029	4.803072175671976	-1.12471	-19.6841	8	14	13	0.68	0.56	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 22.4	Open pose
2013	4.866254858817714	-1.33469	-23.7553	7	15	14	0.74	0.33	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 28.9	Open pose
2017	5.1515721798021765	-1.10403	-18.7275	7	14	13	0.68	0.44	0.29	0.43	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 36.8	Open pose
2032	5.328442844841178	-1.14634	-22.1108	8	15	14	0.74	0.33	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 37.7	Open pose
2024	5.761255144045803	-1.27891	-19.7006	8	14	13	0.68	0.44	0.43	0.57	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 25.3	Open pose
2019	5.890182783520056	-1.3051	-17.7785	7	17	14	0.74	0.33	0.43	0.57	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 39.4	Open pose
2037	5.894511591378404	-1.12067	-21.8113	7	12	12	0.63	0.33	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 33.0	Open pose
2025	5.978723121372389	-1.06654	-22.662	6	14	13	0.68	0.33	0.43	0.43	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 22.8	Open pose
2026	6.002792951217877	-1.37637	-24.056	11	14	13	0.68	0.67	0.57	0.57	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 24.1	Open pose
2016	6.118152948823159	-1.09185	-18.5692	8	14	13	0.68	0.44	0.29	0.43	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 35.9	Open pose
2012	6.125664527902213	-1.27859	-20.6399	8	15	14	0.74	0.33	0.43	0.57	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.8	Open pose
2027	6.282088696229935	-1.24298	-22.9085	8	13	12	0.63	0.44	0.43	0.57	-	yes	excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 21.7	Open pose
2010	6.3285950573094745	-1.53038	-22.5993	10	16	14	0.74	0.56	0.57	0.57	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 38.1	Open pose
2007	6.375508283178409	-1.36617	-21.9488	8	14	13	0.68	0.44	0.43	0.57	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 43.6	Open pose
2036	6.541446118972117	-1.21648	-20.0421	7	12	12	0.63	0.33	0.43	0.57	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 30.3	Open pose
2018	7.3119849345106305	-1.27495	-21.1875	7	16	13	0.68	0.33	0.43	0.57	-	yes	excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 40.1	Open pose
2021	7.602828333694626	-1.14254	-22.8145	8	12	12	0.63	0.33	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 34.9	Open pose
2008	54.84243709664221	-1.39776	-22.4524	8	15	14	0.74	0.33	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
2030	55.374439016037485	-1.3945	-25.7136	8	15	13	0.68	0.44	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
2011	55.71464406906111	-1.45556	-25.2589	8	13	12	0.63	0.44	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2028	55.82138655876557	-1.16562	-19.7479	8	16	15	0.79	0.33	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
2022	55.95191748638111	-1.40855	-23.5316	12	16	14	0.74	0.56	0.57	0.57	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
2034	56.21764766101079	-1.25071	-14.3425	12	17	15	0.79	0.67	0.57	0.57	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes	Open pose
2014	56.30159903302769	-1.34144	-24.6298	11	15	14	0.74	0.67	0.57	0.71	-	yes	excluded; geometry warning; 4 clashes; 3 protein clashes	Open pose
2020	57.45909968129073	-1.14936	-20.3795	6	13	12	0.63	0.33	0.43	0.43	-	yes	excluded; geometry warning; 4 clashes; 4 protein clashes	Open pose

Heterocycles & Functional Groups

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3D Conformer

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Z56891526

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

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