Molecule Details

O=C(COc1ccccc1Cl)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1
Check Availability on Manifold
Molecular Properties
SMILES:
O=C(COc1ccccc1Cl)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1
MW: 426.04
Fraction sp3: 0.16
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 51.22
cLogP: 5.42
Covalent Warhead:
Covalent Fragment:
Source
Mcule: MCULE-2771012228
MolPort: MolPort-000-455-025

high halogen content (>3)

aminothiazole

Cc1cccc(Cc2cnc(NC(=O)COc3cccc(C)c3)s2)c1

MAT-POS-b5746674-70
0.473

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Cc1cccc(OCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)c1

MAT-POS-b5746674-75
0.434

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O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2ccc(F)cc2)s1

MAT-POS-b5746674-71
0.432

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Cc1ccc(Cc2cnc(NC(=O)COc3ccc(C)cc3)s2)cc1

MAT-POS-b5746674-74
0.383

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Cc1ccc(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1

MAT-POS-b5746674-72
0.381

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CCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1

MAT-POS-b5746674-69
0.368

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

ALP-POS-95b75b4d-3
0.290

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.290

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.290

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-31
0.288

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COC(=O)c1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JOH-UNI-61f30276-4
0.286

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-7
0.284

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-61f30276-2
0.276

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O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12

JOH-UNI-abfda500-1
0.276

View
Cc1noc([C@@H](C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1

JAG-UCB-a3ef7265-21
0.262

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O=C(COc1ccccc1F)Nc1ncnc2[nH]cnc12

COM-UCB-8c7d23dc-1
0.262

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O=C(Cc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cncc2ccccc12

PET-UNK-bb7ffe78-2
0.257

View
CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)n1

BEN-VAN-ed886787-17
0.250

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O=C(Cc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccn1

ALV-UNI-7ff1a6f9-46
0.248

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CC(C(=O)OC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)n1cnc(C#N)n1

UNK-CYC-68f84b31-67
0.246

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CCC(F)(F)c1cccc(CC(=O)Nc2cnccc2C)c1

DAR-DIA-0cde14eb-77
0.241

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.238

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Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.236

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c(Cl)cccc12

MAT-POS-bb423b95-9
0.236

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.235

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O=C(Cc1cccc(Cl)c1)Nc1ncns1

PET-UNK-158bee2a-4
0.235

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CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C(F)(F)F)c1

JAG-UCB-1d922829-6
0.234

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O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1

TAT-ENA-80bfd3e5-35
0.231

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CC(F)(F)Oc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-4
0.231

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCC(F)(F)F)cc12

MAT-POS-90fd5f68-23
0.231

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N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-46
0.230

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Cc1noc(Oc2cc(Cl)cc(CC(=O)Nc3cnccc3Cl)c2)n1

RYA-UNI-011d65ab-1
0.229

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

SAM-UNK-2684b532-12
0.229

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

JIN-POS-6dc588a4-4
0.229

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CC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-1
0.228

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COc1cccc2sc(NC(=O)CCl)nc12

AAR-POS-0daf6b7e-4
0.228

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Cc1cc(/C=C(/C#N)C(=O)OCC(=O)NC(C)C)c(C)n1-c1cccc(C(F)(F)F)c1

UNK-CYC-68f84b31-49
0.228

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CC(=O)Nc1ccc(OCC(=O)NCc2cccc(F)c2)nc1

MAR-TRE-4b834d9a-75
0.227

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.226

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O=C(Cc1cc(Cl)cc(OC(F)F)c1)Nc1cncc2ccccc12

PET-UNK-8c422e11-3
0.226

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Cc1ccc(Cl)c(OC(C)C(=O)Nc2cnc3ccccc3c2)c1

UNK-UNK-2ede4078-37
0.226

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O=C(Cc1cc(Cl)cc(OC(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-16ccb665-1
0.226

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O=C(Cn1ccc2ccc(F)cc21)Nc1cncc(Cl)c1Cl

BAR-COM-0f94fc3d-15
0.225

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O=C(Cc1cc(Cl)cc(OCc2ccccc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-7
0.225

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N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-24
0.225

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O=C(Cc1cc(Cl)cc(C(F)(F)CO)c1)Nc1cncc2ccccc12

MIC-UNK-08fa0751-2
0.224

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CCC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-2
0.224

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O=C(Cc1cc(Cl)cc(OCCC(F)(F)F)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-1
0.223

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O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1

LON-WEI-4d77710c-69
0.223

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O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1

LON-WEI-5e7d1b3e-69
0.223

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CN(C)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-5
0.223

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Cc1ccncc1NC(=O)Cc1cccc(OC(F)(F)F)c1

ANN-UNI-98d2bf15-5
0.222

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NC(=O)Cc1ccccc1NC(=O)COc1ccccc1-c1ccccc1

AAR-UNI-c25c2f1e-77
0.220

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O=C(Cc1cccc(Cl)c1)Nc1cnc(C(F)F)c2ccccc12

JOH-UNI-6fede743-1
0.220

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O=C(Cc1cccc(Cl)c1)Nc1noc2cccnc12

JIN-POS-6dc588a4-15
0.220

View
O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

NIL-NON-a189c016-1
0.220

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

MAT-POS-162a9720-2
0.220

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O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

JAN-GHE-5a013bed-10
0.220

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COc1ccc(Cl)c(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1

BRU-UNI-248b30bc-29
0.220

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O=C(Cc1cc(Cl)cc(C(F)(F)C2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-2
0.220

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CN(C)CCCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-33
0.220

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O=C(Cc1cccc(Cl)c1)Nc1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-ee5ed7c8-11
0.219

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O=C(Cc1cccc(Cl)c1)Nc1c(CC(F)(F)F)ncc2ccccc12

JOH-UNI-3fc3434e-11
0.219

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3cccc(C(F)(F)F)c3)c2)c1N

UNK-CYC-68f84b31-58
0.219

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C=Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-1
0.219

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1

LON-WEI-babf2c61-5
0.219

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COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1

UNK-CYC-68f84b31-40
0.218

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCC(F)(F)F)ccc12

MAT-POS-90fd5f68-5
0.218

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.218

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O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-16
0.218

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.218

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.218

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1

DAR-DIA-43a5904b-4
0.217

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

MAT-POS-29385cc1-2
0.217

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O=C(c1cccc2cccnc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

UNK-UNK-2ede4078-24
0.217

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COc1ccccc1-n1cncc1NC(=O)Cc1cccc(Cl)c1

BEN-DND-1e24cf73-4
0.217

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OC(F)(F)F)ccc12

MAT-POS-90fd5f68-6
0.217

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CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1

AAR-POS-dddeddbf-4
0.217

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O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.216

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COc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

JIN-POS-6dc588a4-18
0.216

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COC(=O)c1cc(/C=c2\sc(=C(C#N)C#N)n(-c3cccc(C(F)(F)F)c3)c2=O)oc1C

MAT-POS-a3f7f96a-5
0.216

View
O=C(Cc1cc(Cl)cc(OCc2ccc(F)cc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-8
0.216

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnn(C3COC3)c12

EDJ-MED-239d8ca5-2
0.216

View
Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O

LON-WEI-4d77710c-23
0.214

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(C(F)(F)F)c12

MIC-UNK-668ac5de-1
0.214

View
Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-23
0.214

View
O=C(Cc1c[nH]c2cccc(Cl)c12)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-22
0.214

View
COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1OC

MAT-POS-c20a539d-2
0.214

View
N#Cc1cnn(-c2cccc(C(=O)NCC(O)COc3cccc(C(F)(F)F)c3)c2)c1N

UNK-CYC-68f84b31-30
0.214

View
C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1ccc([C@H]2C[C@@H]2C)o1

CHO-MSK-6e55470f-18
0.214

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OC(F)(F)F)cc12

MAT-POS-90fd5f68-24
0.214

View
O=C(Cc1cccc(Cl)c1)Nc1noc2ncccc12

JIN-POS-6dc588a4-2
0.213

View
O=C(Cc1cccc(Cl)c1)Nc1cnc(F)c2ccccc12

RUB-POS-1325a9ea-17
0.213

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O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.213

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1

GIA-UNK-7337c2f3-13
0.213

View
O=C(Cc1cc(Cl)cc(Nc2ccc(C(F)(F)F)cn2)c1)Nc1cncc2ccccc12

LON-WEI-9739a092-2
0.213

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCc1cccc(Cl)c1)c1cccnc1

NIM-NMI-8bb27a2b-27
0.213

View
C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1csc(C(C)C)n1

CHO-MSK-6e55470f-3
0.213

View
O=C(Cc1cccc(Cl)c1)Nc1nncs1

NAU-LAT-e1818702-10
0.212

View
O=C(Cc1cccc(Cl)c1)Nc1nncs1

JAN-GHE-5a013bed-7
0.212

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Discussion: