Compound detail

SMILES: CC(C)/[NH+]=c1/scc(-c2cccs2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H18N3O3S2+ | MW: 376.4830000000002

LogP: 1.6668000000000003 | TPSA: 91.95

HBA/HBD: 6/4 | RotB: 4

InChIKey: MWXYMRFSDRIXRJ-YKNYGKBCSA-O

Recognized patterns

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

Highlighted: 1 pattern Thiophene 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 Thiophene Thiazole

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.038910	-
DOCK_BASE_INTER_RANK	-0.781618	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_FINAL_RANK	2.425853	-
DOCK_FINAL_RANK	3.313338	-
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:ALA10	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:GLN36	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.605870	-
DOCK_MAX_CLASH_OVERLAP	0.605973	-
DOCK_POSE_COUNT	32	-
DOCK_POSE_COUNT	32	-
DOCK_PRE_RANK	1.229689	-
DOCK_PRE_RANK	2.279697	-
DOCK_PRIMARY_POSE_ID	2619	-
DOCK_PRIMARY_POSE_ID	5889	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T02	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T03	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:SER60;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCORE	-31.607500	-
DOCK_SCORE	-18.914500	-
DOCK_SCORE_INTER	-25.972700	-
DOCK_SCORE_INTER	-19.540400	-
DOCK_SCORE_INTER_KCAL	-6.203476	-
DOCK_SCORE_INTER_KCAL	-4.667146	-
DOCK_SCORE_INTER_NORM	-1.038910	-
DOCK_SCORE_INTER_NORM	-0.781618	-
DOCK_SCORE_INTRA	-5.634810	-
DOCK_SCORE_INTRA	0.625944	-
DOCK_SCORE_INTRA_KCAL	-1.345852	-
DOCK_SCORE_INTRA_KCAL	0.149504	-
DOCK_SCORE_INTRA_NORM	-0.225392	-
DOCK_SCORE_INTRA_NORM	0.025038	-
DOCK_SCORE_KCAL	-7.549325	-
DOCK_SCORE_KCAL	-4.517653	-
DOCK_SCORE_NORM	-1.264300	-
DOCK_SCORE_NORM	-0.756580	-
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_T02_top1000.sdf	-
DOCK_SOURCE_FILE	results_T03_top1000.sdf	-
DOCK_SOURCE_FORMULA	C17H18N3O3S2+	-
DOCK_SOURCE_FORMULA	C17H18N3O3S2+	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_LOGP	1.666800	-
DOCK_SOURCE_LOGP	1.666800	-
DOCK_SOURCE_MW	376.483000	-
DOCK_SOURCE_MW	376.483000	-
DOCK_SOURCE_NAME	Z56932065	-
DOCK_SOURCE_NAME	Z56932065	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_STRAIN_DELTA	31.936060	-
DOCK_STRAIN_DELTA	29.227338	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T03	-
EXACT_MASS	376.07840985608993	Da
FORMULA	C17H18N3O3S2+	-
HBA	6	-
HBD	4	-
LOGP	1.6668000000000003	-
MOL_WEIGHT	376.4830000000002	g/mol
QED_SCORE	0.41225723578356355	-
ROTATABLE_BONDS	4	-
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
T02	T02	dockmulti_91311c650f2e_T02	32 native pose available	2.425852643565488	-31.6075	17	0.81	-	Best pose
T03	T03	dockmulti_91311c650f2e_T03	32 native pose available	3.3133375698092387	-18.9145	13	0.65	-	Best pose

T02 — T02 32 poses · report dockmulti_91311c650f2e_T02

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
2619	2.425852643565488	-1.03891	-31.6075	3	17	17	0.81	0.00	0.00	0.00	-	no	geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 31.9	Open pose
2630	2.737183101304363	-0.908696	-21.1058	1	19	19	0.90	0.00	0.00	0.00	-	no	geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 30.5	Open pose
2610	2.87745678336561	-1.03825	-27.6698	3	16	16	0.76	0.00	0.00	0.00	-	no	geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 28.9	Open pose
2611	3.3307698331314484	-0.909233	-26.847	3	18	18	0.86	0.00	0.00	0.00	-	no	geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 40.4	Open pose
2634	3.484222578871666	-0.90943	-19.8347	2	18	18	0.86	0.00	0.00	0.00	-	no	geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 29.5	Open pose
2631	3.6938063235738015	-0.941899	-24.2939	2	18	18	0.86	0.00	0.00	0.00	-	no	geometry warning; 4 clashes; 8 protein contact clashes; high strain Δ 27.6	Open pose
2618	3.0114453068210034	-0.912672	-20.9714	2	18	18	0.86	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 25.2	Open pose
2623	4.21471771581715	-0.820543	-22.0363	3	16	16	0.76	0.00	0.00	0.00	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 25.1	Open pose
2639	4.248780157815152	-0.821298	-20.2188	2	16	16	0.76	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 25.1	Open pose
2615	4.487514418914696	-0.882147	-25.0933	8	15	12	0.57	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 23.3	Open pose
2614	4.538070645950707	-0.878637	-17.0397	2	18	18	0.86	0.00	0.00	0.00	-	yes	excluded; hard geometry fail; 1 severe clash; 4 protein contact clashes; high strain Δ 39.6	Open pose
2626	4.689768811513736	-0.780891	-21.8388	3	18	16	0.76	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 29.4	Open pose
2635	5.067087900186418	-0.941108	-24.0972	3	18	18	0.86	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 20.9	Open pose
2617	5.171769833329963	-1.09726	-25.9114	6	18	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 37.8	Open pose
2637	6.013216276604863	-1.04969	-24.6266	6	17	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 25.0	Open pose
2627	7.165461485168329	-0.783173	-20.7324	3	16	16	0.76	0.20	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 3 protein clashes; high strain Δ 29.6	Open pose
2625	7.466015995483927	-1.1276	-29.6913	4	18	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 45.0	Open pose
2620	7.548605335236438	-1.1016	-25.6395	5	19	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 51.1	Open pose
2629	7.633404417074706	-1.15662	-26.6108	4	20	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 40.4	Open pose
2633	7.835610140824386	-1.01254	-25.2893	4	18	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 23.8	Open pose
2609	7.846804034211145	-1.20209	-29.4824	5	19	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 49.8	Open pose
2621	8.076562930939367	-1.07006	-25.4363	5	18	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 3 clashes; 2 protein clashes; high strain Δ 50.1	Open pose
2613	8.176528115055714	-1.1272	-24.2878	4	19	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 31.9	Open pose
2636	8.991496445453414	-1.01403	-21.282	5	18	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 51.2	Open pose
2616	55.79303577917653	-1.1278	-23.8755	5	19	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash	Open pose
2622	56.22232862251494	-0.826567	-18.8031	3	14	10	0.48	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes	Open pose
2624	56.63748302183652	-0.98823	-24.9264	4	17	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes	Open pose
2608	57.47118739606409	-1.05092	-28.298	4	19	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2638	58.259456206206714	-0.787239	-10.6807	3	15	12	0.57	0.00	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 3 protein clashes	Open pose
2632	58.32206888940812	-0.928968	-20.9409	5	19	13	0.62	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes	Open pose
2628	58.40696538999711	-0.937958	-23.6188	4	19	14	0.67	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2612	58.85513005734401	-1.01283	-24.2861	4	19	15	0.71	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes	Open pose

T03 — T03 32 poses · report dockmulti_91311c650f2e_T03

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
2571	3.3133375698092387	-0.781618	-18.9145	4	16	13	0.65	0.14	0.20	0.20	-	no	geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 29.2	Open pose
2579	3.842818280491077	-0.824702	-24.8535	3	16	15	0.75	0.00	0.00	0.00	-	no	geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 35.8	Open pose
2570	4.1936771054449995	-0.920232	-24.8385	6	16	13	0.65	0.14	0.20	0.20	-	no	geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 25.2	Open pose
2562	4.311007225668922	-0.931678	-26.7973	5	16	11	0.55	0.00	0.00	0.00	-	no	geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 32.5	Open pose
2585	4.386769282679213	-0.924871	-23.2719	5	15	12	0.60	0.14	0.20	0.20	-	no	geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 34.6	Open pose
2583	4.405293330625591	-0.824691	-22.8843	7	17	14	0.70	0.29	0.20	0.20	-	no	geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 34.8	Open pose
2580	4.524655786242075	-0.883299	-21.105	5	16	12	0.60	0.14	0.20	0.20	-	no	geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 31.2	Open pose
2561	4.755365790853137	-1.10701	-22.6931	5	18	15	0.75	0.14	0.20	0.20	-	no	geometry warning; 4 clashes; 8 protein contact clashes; high strain Δ 48.3	Open pose
2582	5.033596954400377	-0.851607	-22.9525	4	14	11	0.55	0.14	0.20	0.20	-	no	geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 33.3	Open pose
2574	5.14314487903842	-1.08683	-28.6837	6	14	11	0.55	0.14	0.20	0.20	-	no	geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 38.8	Open pose
2576	5.8259569356355545	-0.916168	-25.2866	5	17	14	0.70	0.14	0.20	0.20	-	no	geometry warning; 6 clashes; 12 protein contact clashes; high strain Δ 37.7	Open pose
2591	5.285106474641975	-0.725459	-21.8758	1	10	10	0.50	0.14	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 24.5	Open pose
2586	5.531123451872331	-1.10461	-28.6627	5	13	10	0.50	0.14	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 28.2	Open pose
2564	5.6034826234630835	-0.906807	-20.5691	5	16	12	0.60	0.14	0.20	0.20	-	yes	excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; high strain Δ 39.3	Open pose
2577	5.787533909719497	-0.867791	-19.3597	6	18	15	0.75	0.14	0.20	0.40	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 42.9	Open pose
2569	5.939339394584405	-1.05752	-26.1362	6	18	15	0.75	0.14	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 42.5	Open pose
2589	5.961852564681067	-1.03278	-23.4073	7	17	14	0.70	0.14	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.4	Open pose
2590	6.246007748002172	-1.09916	-25.639	5	12	9	0.45	0.14	0.20	0.20	-	yes	excluded; hard geometry fail; 1 severe clash; 10 protein contact clashes; high strain Δ 41.2	Open pose
2566	6.4159852919523415	-0.92184	-23.0593	4	15	12	0.60	0.14	0.20	0.20	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 25.9	Open pose
2565	6.8779477086832745	-0.861715	-8.98491	3	16	13	0.65	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high normalized intra; high strain Δ 48.0	Open pose
2573	7.071720201343002	-1.00754	-25.7949	6	18	15	0.75	0.14	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 35.3	Open pose
2563	7.321944936097866	-0.931319	-24.031	6	15	12	0.60	0.14	0.20	0.20	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 33.7	Open pose
2587	7.445411535384595	-0.951119	-28.2282	6	13	10	0.50	0.14	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 26.5	Open pose
2572	8.011985383395809	-1.00543	-25.9321	6	17	14	0.70	0.14	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 43.4	Open pose
2578	54.66175885189302	-1.16716	-32.1084	6	13	10	0.50	0.14	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash	Open pose
2581	54.67641370366	-1.07019	-26.8344	5	16	13	0.65	0.14	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash	Open pose
2588	56.28636613620056	-0.955578	-22.3954	7	18	14	0.70	0.14	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash	Open pose
2575	56.40314607127925	-0.895951	-25.702	9	13	9	0.45	0.29	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
2567	56.54258500303558	-1.02927	-28.823	6	13	10	0.50	0.14	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
2568	56.75493169541731	-0.954994	-25.9646	5	18	15	0.75	0.14	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash	Open pose
2584	58.183634883560416	-0.92506	-22.6169	6	19	14	0.70	0.14	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes	Open pose
2560	59.13082926094182	-0.910745	-22.5104	8	20	14	0.70	0.14	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes	Open pose

Heterocycles & Functional Groups

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

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3D Conformer

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Z56932065

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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